A workflow task processing system for lithium battery electrolyte simulation

Abstract

The embodiment of the present invention relates to a workflow task processing system for lithium battery electrolyte simulation, the system comprising: a task configuration module, a workflow interface module, a task storage module and a task execution module; the task configuration module is used to create a workflow task file set for each lithium battery electrolyte simulation task, and perform workflow task configuration processing according to the task recipe file to generate a task configuration file; the task execution module is used to perform workflow task loading processing on each task configuration file to generate a first task; and perform task execution processing on each first task by calling the workflow interface module. Through the present invention, it is possible to save manpower input costs, improve simulation efficiency, and reduce simulation difficulty.

Description

Technical Field

[0001] The present invention relates to the technical field of data processing, and in particular to a workflow task processing system for lithium battery electrolyte simulation. Background Art

[0002] Lithium batteries are composed of four key materials: positive electrode, negative electrode, electrolyte and separator. Among them, the electrolyte is the "blood" of lithium batteries. Its main function is to transfer lithium ions between the positive and negative electrodes. It is an important guarantee for lithium batteries to obtain high energy density and good safety performance. The electrolyte is generally made of high-purity organic solvents, electrolyte lithium salts and additives and other raw materials, prepared in a certain proportion under certain conditions. In the past, the development of lithium battery electrolytes mainly adopted physical experiments. There are many disadvantages in experimental methods, such as long R&D cycle, inability to conduct high-throughput, high preparation, testing and characterization costs. With the deepening of the understanding of molecular simulation in academia and industry and the rapid development of computing infrastructure and algorithms, the simulation research of electrolytes by means of theoretical calculations has gradually become an effective means to accelerate research and development. However, the simulation calculation of lithium battery electrolytes involves multiple steps, including structural modeling, force field optimization, property calculation and post-processing of calculation results. In the past, traditional theoretical calculations required the use of different software tools for each link, making it difficult to link the interfaces of each link. At the same time, R&D personnel were required to manually configure computing resources. This greatly increased the research and use threshold for electrolyte design R&D personnel, indirectly prolonged the R&D cycle, and consumed a considerable amount of trial and error costs. Summary of the invention

[0003] The purpose of the present invention is to provide a workflow task processing system for lithium battery electrolyte simulation in view of the defects of the prior art, including: a task configuration module, a workflow interface module, a task storage module and a task execution module. The system of the present invention encapsulates all external or internal calculations and processing processes involved in the lithium battery electrolyte simulation process into corresponding workflow interfaces, and configures the workflow interface required for the current simulation before executing a complete lithium battery electrolyte simulation, and after the configuration is completed, the entire simulation process is completed according to the configuration file and the output file is stored in the specified location. Through the present invention, the purpose of saving manpower input costs, improving simulation efficiency and reducing simulation difficulty can be achieved.

[0004] To achieve the above-mentioned purpose, an embodiment of the present invention provides a workflow task processing system for lithium battery electrolyte simulation, the system comprising: a task configuration module, a workflow interface module, a task storage module and a task execution module;

[0005] The task configuration module is connected to the workflow interface module and the task storage module respectively; the task configuration module is used to create a corresponding workflow task file set for each newly created lithium battery electrolyte simulation task in the task storage module, and initialize a process file set with an empty internal file in the set; and store the lithium battery electrolyte formula file input by the user as the corresponding task formula file in the workflow task file set; and perform workflow task configuration processing according to the task formula file to generate a corresponding task configuration file and store it in the workflow task file set;

[0006] The task storage module is used to store a plurality of the workflow task file sets; the workflow task file set includes the task recipe file, the task configuration file, the process file set and the output file set; the task recipe file includes one or more recipe ingredients and one or more recipe ratios;

[0007] The task execution module is connected to the workflow interface module and the task storage module respectively; the task execution module is used to perform workflow task loading processing on each of the task configuration files in the task storage module to generate a corresponding first task; and perform task execution processing on each of the first tasks by calling the workflow interface module.

[0008] Preferably, the workflow interface module includes an interface parameter list, a file format conversion interface library, a structure optimization processing interface library, a three-dimensional structure processing interface library, a single point energy processing interface library, an atomic charge processing interface library, a topology file processing interface library, a molecular dynamics simulation interface library and a molecular property processing interface library;

[0009] The file format conversion interface library includes an Openbabel processing interface; the Openbabel processing interface is used to connect to an external Openbabel software interface to perform specified format file conversion processing on the interface input file and output the corresponding specified format file;

[0010] The structure optimization processing interface library includes a structure optimization processing interface based on the DFT method, a structure optimization processing interface based on the MP2 method, a structure optimization processing interface based on the CCSD(T) method, and a structure optimization processing interface based on the DeepKS method; the structure optimization processing interface based on the DFT method, the structure optimization processing interface based on the MP2 method, the structure optimization processing interface based on the CCSD(T) method, or the structure optimization processing interface based on the DeepKS method are respectively used to connect to the corresponding structure optimization processing interface based on the DFT method, based on the MP2 method, based on the CCSD(T) method, or based on the DeepKS method in the first external software, and the structure optimization processing interface of the first external software is used to perform structure optimization processing on the interface input file and output the corresponding optimized configuration file; the first external software includes Gaussian software and ORCA software;

[0011] The three-dimensional structure processing interface library includes a Packmol processing interface; the Packmol processing interface is used to connect to an external Packmol software interface, and the Packmol software interface is used to perform three-dimensional structure simulation processing on an interface input file and output a corresponding three-dimensional structure file;

[0012] The single-point energy processing interface library includes a single-point energy processing interface based on the DFT method, a single-point energy processing interface based on the MP2 method, a single-point energy processing interface based on the CCSD(T) method, and a single-point energy processing interface based on the DeepKS method; the single-point energy processing interface based on the DFT method, the single-point energy processing interface based on the MP2 method, the single-point energy processing interface based on the CCSD(T) method, or the single-point energy processing interface based on the DeepKS method is respectively used to connect to the corresponding single-point energy processing interface based on the DFT method, based on the MP2 method, based on the CCSD(T) method, or based on the DeepKS method in the first external software to perform single-point energy calculation on the interface input file and output the corresponding wave function file;

[0013] The atomic charge processing interface library includes an atomic charge processing interface based on the RESP method, an atomic charge processing interface based on the CHELPG method, an atomic charge processing interface based on the Mulliken method, and an atomic charge processing interface based on the ADCH method; the atomic charge processing interface based on the RESP method, the atomic charge processing interface based on the CHELPG method, the atomic charge processing interface based on the Mulliken method, or the atomic charge processing interface based on the ADCH method is respectively used to connect to the corresponding atomic charge fitting processing interface based on the RESP method, based on the CHELPG method, based on the Mulliken method, or based on the ADCH method in the second external software; each of the atomic charge fitting processing interfaces of the second external software is used to perform atomic charge fitting on the interface input file and output the corresponding atomic charge file; the second external software includes Multiwfn software;

[0014] The topology file processing interface library includes a non-charged topology file processing interface, a topology file charge loading processing interface and a standardized topology file processing interface; the non-charged topology file processing interface is used to connect to the topology interface processing interface of the third external software, and the topology interface processing interface of the third external software is used to perform topology file processing on the interface input file and output the corresponding non-charged topology file; the topology file charge loading processing interface is used to perform atomic charge loading processing on the topological structure of the non-charged topology file input by the interface according to the atomic charge file input by the interface and output the corresponding charged topology file; the standardized topology file processing interface is used to perform standardized processing on the charged topology file input by the interface and output the corresponding standardized topology file; the third external software includes Ambertools software and Acpype software;

[0015] The molecular dynamics simulation interface library includes a GROMACS simulation interface, a LAMMPS simulation interface and an OPENMM simulation interface; the GROMACS simulation interface is used to connect to an external GROMACS software interface, and the external GROMACS software interface is used to perform molecular dynamics simulation processing according to an interface input file and output corresponding trajectory files and other optional files; the LAMMPS simulation interface is used to connect to an external LAMMPS software interface, and the external LAMMPS software interface is used to perform molecular dynamics simulation processing according to an interface input file and output corresponding trajectory files and other optional files; the OPENMM simulation interface is used to connect to an external OPENMM software interface, and the external LAMMPS software interface is used to perform molecular dynamics simulation processing according to an interface input file and output corresponding trajectory files and other optional files; the other optional files include velocity information, force information, energy information, and charge information;

[0016] The molecular property processing interface library includes a class I property processing interface, a class II property processing interface based on the DFT method, a class II property processing interface based on the MP2 method, a class II property processing interface based on the CCSD(T) method, a class II property processing interface based on the DeepKS method, and a cluster structure processing interface; the class I property processing interface is used to connect to a class I property analysis interface of a fourth external software, and the class I property analysis interface of the fourth external software is used to perform a class I property analysis process according to the trajectory file and other optional files input by the interface and output the corresponding class I property file; the cluster structure processing interface is used to connect to the cluster structure extraction interface of the fourth external software, and the cluster structure extraction interface of the fourth external software is used to perform a cluster structure extraction process according to the trajectory file input by the interface and output the corresponding Cluster structure file; the second type of property processing interface based on the DFT method, the second type of property processing interface based on the MP2 method, the second type of property processing interface based on the CCSD (T) method or the second type of property processing interface based on the DeepKS method is used to connect to the second type of property analysis interface of the first external software, and the second type of property analysis interface of the first external software is used to perform second type of property analysis processing on the cluster structure file input by the interface and output the corresponding second type of property file; the fourth external software includes GROMACS software and MDanalysis software; the first type of properties includes density, viscosity, dielectric constant, diffusion coefficient, conductivity, and electrical migration number; the second type of properties includes the highest occupied molecular orbital HOMO, the lowest unoccupied molecular orbital LUMO, redox potential, and binding energy;

[0017] The interface parameter list includes a plurality of first interface parameter records; the first interface parameter record includes a first interface identification field, a first interface library name field and a first interface name field;

[0018] The first interface library name field includes a file format conversion interface library name, a structure optimization processing interface library name, a three-dimensional structure processing interface library name, a single point energy processing interface library name, an atomic charge processing interface library name, a topology file processing interface library name, a molecular dynamics simulation interface library name, and a molecular property processing interface library name;

[0019] When the first interface name field is an Openbabel interface, the corresponding interface is the Openbabel processing interface; when the first interface name field is a DFT structure optimization interface, an MP2 structure optimization interface, a CCSD(T) structure optimization interface, or a DeepKS structure optimization interface, the corresponding interface is the DFT-based structure optimization processing interface, the MP2-based structure optimization processing interface, the CCSD(T)-based structure optimization processing interface, or the DeepKS-based structure optimization processing interface; when the first interface name field is a Packmol interface, the corresponding interface is the Packmol processing interface; When the interface name field is DFT single-point energy interface, MP2 single-point energy interface, CCSD(T) single-point energy interface or DeepKS single-point energy interface, the corresponding interface is the single-point energy processing interface based on the DFT method, the single-point energy processing interface based on the MP2 method, the single-point energy processing interface based on the CCSD(T) method or the single-point energy processing interface based on the DeepKS method; when the first interface name field is RESP atomic charge interface, CHELPG atomic charge interface, Mulliken atomic charge interface or ADCH atomic charge interface, the corresponding interface is the atomic charge processing interface based on the RESP method, the atomic charge processing interface based on the CHELPG method interface, the atomic charge processing interface based on the Mulliken method or the atomic charge processing interface based on the ADCH method; when the first interface name field is the charge-free topology interface, the corresponding interface is the charge-free topology file processing interface; when the first interface name field is the topology loading charge interface, the corresponding interface is the topology file charge loading processing interface; when the first interface name field is the standardized topology interface, the corresponding interface is the standardized topology file processing interface; when the first interface name field is the GROMACS simulation interface, the LAMMPS simulation interface or the OPENMM simulation interface name, the corresponding interface is the GROMACS simulation interface, the LAMMPS simulation interface or the OPENMM simulation interface name. MMPS simulation interface or the OPENMM simulation interface; when the first interface name field is a type-one property interface, the corresponding interface is the type-one property processing interface; when the first interface name field is a cluster structure interface, the corresponding interface is the cluster structure processing interface; when the first interface name field is a type-two property DFT interface, a type-two property MP2 interface, a type-two property CCSD(T) interface or a type-two property DeepKS interface, the corresponding interface is the type-two property processing interface based on the DFT method, the type-two property processing interface based on the MP2 method, the type-two property processing interface based on the CCSD(T) method or the type-two property processing interface based on the DeepKS method.

[0020] Preferably, the task configuration module is specifically used for, when the workflow task configuration processing is performed according to the task recipe file to generate the corresponding task configuration file and store it in the workflow task file set, to perform statistics on the number of recipe components in the task recipe file to generate a corresponding first number N; and to perform recipe component extraction processing on the task recipe file to obtain the recipe component file of the first number N and store it in the process file set; and to perform recipe ratio extraction processing on the task recipe file to obtain the recipe ratio of the second number M; and to use the property calculation range set by the user for each of the recipe ratios as the corresponding first property range; each of the first property ranges is composed of all or part of the three properties of the first type of property, the cluster structure property and the second type of property; M and N are both integers greater than 0;

[0021] and extracting the first interface identification field of the first interface parameter record corresponding to the Openbabel processing interface in the interface parameter list of the workflow interface module as the corresponding first interface identification;

[0022] and extracting all the first interface parameter records whose first interface library name field is the name of the structure optimization processing interface library in the interface parameter list of the workflow interface module to form a corresponding first record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding second interface identifier;

[0023] and extracting the first interface identifier field of the first interface parameter record corresponding to the Packmol processing interface in the interface parameter list of the workflow interface module as the corresponding third interface identifier;

[0024] and extracting all the first interface parameter records whose first interface library name field is the name of the single-point capable interface library in the interface parameter list of the workflow interface module to form a corresponding second record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding fourth interface identifier;

[0025] and extracting all the first interface parameter records whose first interface library name field is the atomic charge processing interface library name in the interface parameter list of the workflow interface module to form a corresponding third record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding fifth interface identifier;

[0026] and extracting the first interface identification field of the first interface parameter record corresponding to the charge-free topology file processing interface in the interface parameter list of the workflow interface module as the corresponding sixth interface identification;

[0027] and extracting the first interface identification field of the first interface parameter record corresponding to the topology file charge loading processing interface in the interface parameter list of the workflow interface module as the corresponding seventh interface identification;

[0028] and extracting the first interface identification field of the first interface parameter record corresponding to the standardized topology file processing interface in the interface parameter list of the workflow interface module as the corresponding eighth interface identification;

[0029] and extracting all the first interface parameter records whose first interface library name field is the name of the molecular dynamics simulation interface library in the interface parameter list of the workflow interface module to form a corresponding fourth record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding ninth interface identifier;

[0030] and extracting the first interface identification field of the first interface parameter record corresponding to the first type of property processing interface in the interface parameter list of the workflow interface module as the corresponding tenth interface identification;

[0031] and extracting the first interface identification field of the first interface parameter record corresponding to the cluster structure processing interface in the interface parameter list of the workflow interface module as the corresponding eleventh interface identification;

[0032] And extract the four first interface parameter records whose first interface name fields are the second-class DFT interface, the second-class MP2 interface, the second-class CCSD(T) interface and the second-class DeepKS interface in the interface parameter list of the workflow interface module to form a corresponding fifth record list for display to the user, and extract the first interface identifier field of one of the first interface parameter records selected by the user as the corresponding twelfth interface identifier;

[0033] and taking the file name of each of the recipe component files as the corresponding first component file name; and forming a corresponding first workflow segment by each of the first component file names and the first interface identifier, the second interface identifier, the third interface identifier, the fourth interface identifier, the fifth interface identifier, the sixth interface identifier, the seventh interface identifier, and the eighth interface identifier;

[0034] A corresponding second workflow segment is formed by all or part of the three types of property interface identifiers corresponding to each of the first property ranges and the ninth interface identifier; the three types of property interface identifiers include the tenth interface identifier, the eleventh interface identifier, and the twelfth interface identifier; the first type of property in the first property range corresponds to the tenth interface identifier, the cluster structure property corresponds to the eleventh interface identifier, and the second type of property corresponds to the twelfth interface identifier;

[0035] The corresponding task configuration files are formed by the obtained first number N of the first workflow segments and the second number M of the second workflow segments and are stored in the workflow task file set.

[0036] Preferably, the task execution module is specifically used to use the task configuration file corresponding to the first task as the corresponding current task configuration file when performing task execution processing on each of the first tasks by calling the workflow interface module; and create a corresponding first segment execution task for each of the first workflow segments of the current task configuration file, and perform task execution processing on each of the first segment execution tasks at the same time; and when all of the first segment execution tasks are completed, create a corresponding second segment execution task for each of the second workflow segments, and perform task execution processing on each of the second segment execution tasks at the same time.

[0037] Further, the task execution module is specifically used to record the first workflow segment corresponding to the current first segment execution task in the task configuration file as the corresponding current segment when performing task execution processing on each of the first segment execution tasks; and use the recipe component file corresponding to the first component file name of the current segment in the process file set as the corresponding current recipe component file;

[0038] The current recipe component file is input into the Openbabel processing interface corresponding to the first interface identifier of the current segment to perform a specified format file conversion process, and the output corresponding first format file is stored in the process file collection;

[0039] and inputting the first format file into the structural optimization processing interface corresponding to the second interface identifier of the current segment to perform structural optimization processing and outputting the corresponding first optimized configuration file to store in the process file set;

[0040] and inputting the first optimized configuration file into the Packmol processing interface corresponding to the third interface identifier of the current segment to perform three-dimensional structure simulation processing and outputting the corresponding first three-dimensional structure file to store in the process file set;

[0041] The first optimized configuration file is input into the Openbabel processing interface corresponding to the first interface identifier of the current segment to perform a specified format file conversion process, and the output corresponding second format file is stored in the process file collection;

[0042] and inputting the second format file into the single point energy processing interface corresponding to the fourth interface identifier of the current segment to perform single point energy calculation and outputting the corresponding first wave function file to store in the process file set;

[0043] and inputting the first wave function file into the atomic charge processing interface corresponding to the fifth interface identifier of the current segment to perform atomic charge fitting and outputting the corresponding first atomic charge file to store in the process file set;

[0044] Input the first three-dimensional structure file into the charge-free topology file processing interface corresponding to the sixth interface identifier of the current segment to perform topology file processing and output the corresponding first charge-free topology file to store in the process file set;

[0045] Input the first charge-free topology file and the first atomic charge file into the topology file charge loading processing interface corresponding to the seventh interface identifier of the current segment to perform atomic charge loading processing and output the corresponding first charge-containing topology file to store in the process file set;

[0046] and inputting the first charge-containing topology file into the standardized topology file processing interface corresponding to the eighth interface identifier of the current segment for standardization processing and outputting the corresponding first standardized topology file to store in the process file set;

[0047] The first charge-containing topology file is input into the standardized topology file processing interface corresponding to the eighth interface identifier of the current segment for standardized processing and the corresponding first standardized topology file is output and stored in the process file set.

[0048] Furthermore, the task execution module is specifically used to record the second workflow segment corresponding to the current second segment execution task in the task configuration file as the corresponding current segment when performing task execution processing on each second segment execution task; and create a corresponding segment output file set for the current segment in the output file set as the corresponding current segment output file set; and use the recipe ratio corresponding to the current segment in the task recipe file as the corresponding current recipe ratio; and merge the first three-dimensional structure files of the first quantity N saved in the process file set to obtain the corresponding second three-dimensional structure file and store it in the process file set; and merge the first standardized topology files of the first quantity N saved in the process file set to obtain the corresponding second standardized topology file and store it in the process file set; and delete the other recipe ratios in the task recipe file except the current recipe ratio to generate the corresponding first recipe file and store it in the process file set;

[0049] The first recipe file, the second three-dimensional structure file and the second standardized topology file are input into the simulation interface corresponding to the ninth interface identifier of the current segment for molecular dynamics simulation processing and the corresponding first trajectory file and the first other optional file are output and stored in the process file set; the first other optional file includes velocity information, force information, energy information and charge information;

[0050] and confirming whether the tenth interface identifier exists in the current segment; if so, inputting the first trajectory file and the first other optional file into the first-class property processing interface corresponding to the tenth interface identifier to perform first-class property analysis processing and outputting the corresponding first-class property file, and storing the first-class property file in the current segment output file set;

[0051] and confirming whether the eleventh interface identifier exists in the current segment; if so, inputting the first trajectory file into the cluster structure processing interface corresponding to the eleventh interface identifier to perform cluster structure extraction processing and outputting the corresponding first cluster structure property file to store in the current segment output file set;

[0052] And confirm whether the twelfth interface identifier exists in the current segment. If so, input the first trajectory file into the cluster structure processing interface for cluster structure extraction processing and output the corresponding first cluster structure property file to store in the current segment output file set, and input the first cluster structure property file into the second-category property processing interface corresponding to the eleventh interface identifier for second-category property analysis processing and output the corresponding first and second-category property files to store in the current segment output file set.

[0053] The embodiment of the present invention provides a workflow task processing method and system for lithium battery electrolyte simulation, including: a task configuration module, a workflow interface module, a task storage module and a task execution module. The system of the present invention encapsulates all external or internal calculations and processing processes involved in the lithium battery electrolyte simulation process into corresponding workflow interfaces, and configures the workflow interface required to be called for the current simulation before executing a complete lithium battery electrolyte simulation, and after the configuration is completed, the entire simulation process is completed automatically according to the configuration file and the output file is saved to the specified location. Through the present invention, the manpower input cost is saved, the simulation efficiency is improved, and the simulation difficulty is reduced. BRIEF DESCRIPTION OF THE DRAWINGS

[0054] Figure 1 A module structure diagram of a workflow task processing system for lithium battery electrolyte simulation provided by an embodiment of the present invention;

[0055] Figure 2 An interface diagram of a file format conversion interface library provided by an embodiment of the present invention;

[0056] Figure 3 An interface diagram of a structure optimization processing interface library provided by an embodiment of the present invention;

[0057] Figure 4 A schematic diagram of an interface of a three-dimensional structure processing interface library provided by an embodiment of the present invention;

[0058] Figure 5 A schematic diagram of an interface of a single-point energy processing interface library provided by an embodiment of the present invention;

[0059] Figure 6 A schematic diagram of an interface of an atomic charge processing interface library provided by an embodiment of the present invention;

[0060] Figure 7 A schematic diagram of an interface of a topology file processing interface library provided by an embodiment of the present invention;

[0061] Figure 8 A schematic diagram of an interface of a molecular dynamics simulation interface library provided by an embodiment of the present invention;

[0062] Fig. 9 A schematic diagram of the interface of the molecular property processing interface library provided in an embodiment of the present invention. DETAILED DESCRIPTION

[0063] In order to make the purpose, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings. Obviously, the described embodiments are only part of the embodiments of the present invention, rather than all the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0064] The embodiment of the present invention provides a workflow task processing system for lithium battery electrolyte simulation. Figure 1 As shown in the module structure diagram of a workflow task processing system for lithium battery electrolyte simulation provided by an embodiment of the present invention, the system mainly includes: a task configuration module 11, a workflow interface module 12, a task storage module 13 and a task execution module 14.

[0065] (I) Task configuration module 11, workflow interface module 12, task storage module 13

[0066] The task configuration module 11 is connected to the workflow interface module 12 and the task storage module 13 respectively.

[0067] The task configuration module 11 is used to create a corresponding workflow task file set 131 for each newly created lithium battery electrolyte simulation task in the task storage module 13, and initialize a process file set 1313 with an empty internal file in the set; and store the lithium battery electrolyte formula file input by the user as the corresponding task formula file 1311 in the workflow task file set 131; and perform workflow task configuration processing based on the task formula file 1311 to generate a corresponding task configuration file 1312 and store it in the workflow task file set 131.

[0068] The workflow interface module 12 includes an interface parameter list 121, a file format conversion interface library 122, a structure optimization processing interface library 123, a three-dimensional structure processing interface library 124, a single point energy processing interface library 125, an atomic charge processing interface library 126, a topology file processing interface library 127, a molecular dynamics simulation interface library 128 and a molecular property processing interface library 129.

[0069] like Figure 2As shown in the interface schematic diagram of the file format conversion interface library provided for the embodiment of the present invention, the file format conversion interface library 122 includes an Openbabel processing interface 1221; the Openbabel processing interface 1221 is used to connect to the external Openbabel software interface, and the Openbabel software interface is used to convert the interface input file into a specified format file and output the corresponding specified format file. The specified format mentioned here is the file format of the input file required for the next processing interface executed after the Openbabel processing interface 1221 in the actual configuration. The Openbabel software, namely OpenBabel, is an open source free software, and Open Babel can be used to convert the file format of a chemical structure type into another file format. It should be noted that the file format conversion interface library 122 of the embodiment of the present invention can also add other file format conversion interfaces, and based on the added other file format conversion interfaces, the interface input file is converted into other specified format files and outputs the corresponding specified format files. The other specified formats mentioned here are the file formats of the input files required for the next processing interface executed after other file format conversion interfaces in the actual configuration.

[0070] like Figure 3 As shown in the interface schematic diagram of the structure optimization processing interface library provided for the embodiment of the present invention, the structure optimization processing interface library 123 includes a structure optimization processing interface 1231 based on the DFT method, a structure optimization processing interface 1232 based on the MP2 method, a structure optimization processing interface 1233 based on the CCSD(T) method, and a structure optimization processing interface 1234 based on the DeepKS method; the structure optimization processing interface 1231 based on the DFT method, the structure optimization processing interface 1232 based on the MP2 method, the structure optimization processing interface 1233 based on the CCSD(T) method, or the structure optimization processing interface 1234 based on the DeepKS method are respectively used to connect to the corresponding structure optimization processing interface based on the DFT method, based on the MP2 method, based on the CCSD(T) method, or based on the DeepKS method in the first external software, and the structure optimization processing interface of the first external software is used to perform structure optimization processing on the interface input file and output the corresponding optimized configuration file; wherein, the first external software includes Gaussian software and ORCA software.

[0071] Here, Gaussian software and ORCA software are two software for quantum chemical calculations, providing rich calculation interfaces, including structure optimization interfaces; when performing structure optimization, a variety of methods are also provided for selection, such as structure optimization processing interfaces based on DFT method, MP2 method, CCSD (T) method, and DeepKS method. It should be noted that the first external software of the embodiment of the present invention can also select other quantum chemical calculation software, and the structure optimization processing interfaces based on DFT method, MP2 method, CCSD (T) method, and DeepKS method provided by other quantum chemical calculation software are docked with the structure optimization processing interface 1231 based on the DFT method, the structure optimization processing interface 1232 based on the MP2 method, the structure optimization processing interface 1233 based on the CCSD (T) method, and the structure optimization processing interface 1234 based on the DeepKS method; here, the structure optimization processing interface provided by other quantum chemical calculation software is also used to perform structure optimization processing on the interface input file and output the corresponding optimized configuration file.

[0072] like Figure 4 As shown in the interface schematic diagram of the three-dimensional structure processing interface library provided for the embodiment of the present invention, the three-dimensional structure processing interface library 124 includes a Packmol processing interface 1241; the Packmol processing interface 1241 is used to connect to the external Packmol software interface, and the Packmol software interface is used to perform three-dimensional structure simulation processing on the interface input file and output the corresponding three-dimensional structure file.

[0073] Here, Packmol software is a program for building complex simulation structures, and the structures built by Packmol are very suitable for molecular dynamics simulation. It should be noted that the three-dimensional structure processing interface library 124 of the embodiment of the present invention can also add other three-dimensional structure processing interfaces, and perform three-dimensional structure simulation processing on the interface input file based on the other added three-dimensional structure processing interfaces and output the corresponding three-dimensional structure file.

[0074] like Figure 5As shown in the interface schematic diagram of the single-point energy processing interface library provided for the embodiment of the present invention, the single-point energy processing interface library 125 includes a single-point energy processing interface 1251 based on the DFT method, a single-point energy processing interface 1252 based on the MP2 method, a single-point energy processing interface 1253 based on the CCSD(T) method, and a single-point energy processing interface 1254 based on the DeepKS method; the single-point energy processing interface 1251 based on the DFT method, the single-point energy processing interface 1252 based on the MP2 method, the single-point energy processing interface 1253 based on the CCSD(T) method, or the single-point energy processing interface 1254 based on the DeepKS method are respectively used to connect to the corresponding single-point energy processing interface based on the DFT method, the MP2 method, the CCSD(T) method, or the DeepKS method in the first external software to perform single-point energy calculation on the interface input file and output the corresponding wave function file.

[0075] Here, the Gaussian software, ORCA software or other quantum chemistry calculation software mentioned above also provides a single-point energy calculation interface; when performing single-point energy calculations, a variety of methods are also provided for selection, such as single-point energy calculation interfaces based on DFT method, MP2 method, CCSD(T) method, and DeepKS method.

[0076] like Figure 6 As shown in the interface schematic diagram of the atomic charge processing interface library provided for the embodiment of the present invention, the atomic charge processing interface library 126 includes an atomic charge processing interface 1261 based on the RESP method, an atomic charge processing interface 1262 based on the CHELPG method, an atomic charge processing interface 1263 based on the Mulliken method, and an atomic charge processing interface 1264 based on the ADCH method; the atomic charge processing interface 1261 based on the RESP method, the atomic charge processing interface 1262 based on the CHELPG method, the atomic charge processing interface 1263 based on the Mulliken method, or the atomic charge processing interface 1264 based on the ADCH method are respectively used to connect to the corresponding atomic charge fitting processing interface based on the RESP method, the CHELPG method, the Mulliken method, or the ADCH method in the second external software; each atomic charge fitting processing interface of the second external software is used to perform atomic charge fitting on the interface input file and output the corresponding atomic charge file; wherein, the second external software includes Multiwfn software.

[0077] Here, Multiwfn is a quantum chemistry wave function analysis program that supports almost all wave function analysis methods. The embodiment of the present invention interfaces several commonly used methods (RESP method, CHELPG method, Mulliken method, ADCH method), and of course, it can continue to introduce new internal and external software interfaces to provide richer quantum chemistry wave function processing interfaces.

[0078] like Figure 7 As shown in the interface schematic diagram of the topology file processing interface library provided for the embodiment of the present invention, the topology file processing interface library 127 includes a charge-free topology file processing interface 1271, a topology file charge loading processing interface 1272 and a standardized topology file processing interface 1273; the charge-free topology file processing interface 1271 is used to connect to the topology interface processing interface of the third external software, and the topology interface processing interface of the third external software is used to perform topology file processing on the interface input file and output the corresponding charge-free topology file; the topology file charge loading processing interface 1272 is used to perform atomic charge loading processing on the topological structure of the charge-free topology file input by the interface according to the atomic charge file input by the interface and output the corresponding charged topology file; the standardized topology file processing interface 1273 is used to perform standardization processing on the charge-containing topology file input by the interface and output the corresponding standardized topology file; wherein, the third external software includes Ambertools software and Acpype software.

[0079] Here, Ambertools software and Acpype software are both software used to construct small molecule force field topological relationships; it should be noted that the third external software in the embodiment of the present invention can also use other software used to construct small molecule force field topological relationships.

[0080] like Figure 8As shown in the interface schematic diagram of the molecular dynamics simulation interface library provided for the embodiment of the present invention, the molecular dynamics simulation interface library 128 includes a GROMACS simulation interface 1281, a LAMMPS simulation interface 1282 and an OPENMM simulation interface 1283; the GROMACS simulation interface 1281 is used to connect to an external GROMACS software interface, and the external GROMACS software interface performs molecular dynamics simulation processing according to the interface input file and outputs the corresponding trajectory file and other optional files; the LAMMPS simulation interface 1282 is used to connect to an external LAMMPS software interface, and the external LAMMPS software interface performs molecular dynamics simulation processing according to the interface input file and outputs the corresponding trajectory file and other optional files; the OPENMM simulation interface 1283 is used to connect to an external OPENMM software interface, and the external OPENMM software interface performs molecular dynamics simulation processing according to the interface input file and outputs the corresponding trajectory file and other optional files; wherein, other optional files include velocity information, force information, energy information, and charge information.

[0081] Here, GROMACS software, LAMMPS software and OPENMM software are all molecular dynamics simulation software, and the trajectory file is one of the standard files output by molecular dynamics simulation. In addition, the output of molecular dynamics simulation also includes some other optional files, and these other optional files will give the corresponding information such as speed, force, energy, charge, etc. It should be noted that the molecular dynamics simulation interface library 128 of the embodiment of the present invention can also add other molecular dynamics simulation interfaces, and dock with the processing interface of other molecular dynamics simulation software based on the added other molecular dynamics simulation interfaces, and perform molecular dynamics simulation processing according to the interface input file based on the processing interface of other molecular dynamics simulation software and output the corresponding trajectory file and other optional files.

[0082] like Fig. 9As shown in the interface schematic diagram of the molecular property processing interface library provided in the embodiment of the present invention, the molecular property processing interface library 129 includes a class-one property processing interface 1291, a class-two property processing interface 1292 based on the DFT method, a class-two property processing interface 1293 based on the MP2 method, a class-two property processing interface 1294 based on the CCSD(T) method, a class-two property processing interface 1295 based on the DeepKS method, and a cluster structure processing interface 1296; the class-one property processing interface 1291 is used to connect to a class-one property analysis interface of a fourth external software, and the class-one property analysis interface of the fourth external software is used to perform a class-one property analysis processing according to the trajectory file and other optional files input by the interface and output the corresponding class-one property file; the cluster structure processing interface 1296 is used to connect to the cluster structure extraction interface of the fourth external software, and the cluster structure extraction interface of the fourth external software is used to extract the corresponding class-one property file according to the received data. The trajectory file input by the fourth external software is subjected to cluster structure extraction processing and the corresponding cluster structure file is output; the second type of property processing interface 1292 based on the DFT method, the second type of property processing interface 1293 based on the MP2 method, the second type of property processing interface 1294 based on the CCSD(T) method or the second type of property processing interface 1295 based on the DeepKS method is used to connect to the second type of property analysis interface of the first external software, and the second type of property analysis interface of the first external software is used to perform second type of property analysis processing on the cluster structure file input by the interface and output the corresponding second type of property file; wherein, the fourth external software includes GROMACS software and MDanalysis software, and other property analysis software can also be added; the first type of properties includes density, viscosity, dielectric constant, diffusion coefficient, conductivity, electrical migration number, etc.; the second type of properties includes the highest occupied molecular orbital (Highest Occupied Molecular Orbital, HOMO), the lowest unoccupied molecular orbital (Lowest Unoccupied Molecular Orbital, LUMO), redox potential, binding energy, etc.

[0083] Here, both GROMACS software and MDanalysis software can perform property analysis on the trajectory files output by molecular dynamics simulation.

[0084] The interface parameter list 121 includes a plurality of first interface parameter records; the first interface parameter record includes a first interface identification field, a first interface library name field and a first interface name field;

[0085] The first interface library name field includes a file format conversion interface library name, a structure optimization processing interface library name, a three-dimensional structure processing interface library name, a single point energy processing interface library name, an atomic charge processing interface library name, a topology file processing interface library name, a molecular dynamics simulation interface library name, and a molecular property processing interface library name;

[0086] When the first interface name field is Openbabel interface, the corresponding interface is Openbabel processing interface 1221; when the first interface name field is DFT structure optimization interface, MP2 structure optimization interface, CCSD(T) structure optimization interface or DeepKS structure optimization interface, the corresponding interface is DFT-based structure optimization processing interface 1231, MP2-based structure optimization processing interface 1232, CCSD(T)-based structure optimization processing interface 1233 or DeepKS-based structure optimization processing interface 1234; when the first interface name field is Packmol interface, the corresponding interface is Packmol processing interface 1241; When the field is DFT single-point energy interface, MP2 single-point energy interface, CCSD(T) single-point energy interface or DeepKS single-point energy interface, the corresponding interface is single-point energy processing interface 1251 based on DFT method, single-point energy processing interface 1252 based on MP2 method, single-point energy processing interface 1253 based on CCSD(T) method or single-point energy processing interface 1254 based on DeepKS method; when the first interface name field is RESP atomic charge interface, CHELPG atomic charge interface, Mulliken atomic charge interface or ADCH atomic charge interface, the corresponding interface is atomic charge processing interface 1261 based on RESP method, atomic charge processing interface 1262 based on CHELPG method. 262, atomic charge processing interface based on Mulliken method 1263 or atomic charge processing interface based on ADCH method 1264; when the first interface name field is non-charged topology interface, the corresponding interface is non-charged topology file processing interface 1271; when the first interface name field is topology loading charge interface, the corresponding interface is topology file charge loading processing interface 1272; when the first interface name field is standardized topology interface, the corresponding interface is standardized topology file processing interface 1273; when the first interface name field is GROMACS simulation interface, LAMMPS simulation interface or OPENMM simulation interface, the corresponding interface is GROMACS simulation interface 1281, LAMMPS simulation interface Interface 1282 or OPENMM simulation interface 1283; when the first interface name field is a type-one property interface, the corresponding interface is a type-one property processing interface 1291; when the first interface name field is a cluster structure interface, the corresponding interface is a cluster structure processing interface 1296; when the first interface name field is a type-two property DFT interface, a type-two property MP2 interface, a type-two property CCSD(T) interface or a type-two property DeepKS interface, the corresponding interface is a type-two property processing interface 1292 based on the DFT method, a type-two property processing interface 1293 based on the MP2 method, a type-two property processing interface 1294 based on the CCSD(T) method or a type-two property processing interface 1295 based on the DeepKS method.

[0087] The task storage module 13 is used to store multiple workflow task file sets 131; the workflow task file set 131 includes a task recipe file 1311, a task configuration file 1312, a process file set 1313 and an output file set 1314; the task recipe file 1311 includes one or more recipe ingredients and one or more recipe ratios.

[0088] In a specific implementation of the embodiment of the present invention, the task configuration module 11 is specifically used to perform workflow task configuration processing according to the task recipe file 1311 to generate a corresponding task configuration file 1312 and store it in the workflow task file set 131:

[0089] Step A1, counting the number of recipe ingredients in the task recipe file 1311 to generate a corresponding first number N; N is an integer greater than 0;

[0090] Step A2, extracting recipe components from the task recipe file 1311 to obtain a first number N of recipe component files and storing them in the process file set 1313;

[0091] Step A3, performing a recipe ratio extraction process on the task recipe file 1311 to obtain a recipe ratio of a second quantity M; M is an integer greater than 0;

[0092] Step A4, and taking the property calculation range set by the user for each formula ratio as the corresponding first property range;

[0093] Among them, each first property range is composed of all or part of the three properties of the first type of property, the cluster structure property and the second type of property;

[0094] Step A5, extract the first interface identifier field of the first interface parameter record corresponding to the Openbabel processing interface 1221 in the interface parameter list 121 of the workflow interface module 12 as the corresponding first interface identifier;

[0095] Step A6: extract all first interface parameter records whose first interface library name field is the structure optimization processing interface library name in the interface parameter list 121 of the workflow interface module 12 to form a corresponding first record list for display to the user; and extract the first interface identifier field of a first interface parameter record selected by the user as the corresponding second interface identifier;

[0096] Step A7, extracting the first interface identifier field of the first interface parameter record corresponding to the Packmol processing interface 1241 in the interface parameter list 121 of the workflow interface module 12 as the corresponding third interface identifier;

[0097] Step A8: extract all first interface parameter records whose first interface library name field is the single-point capable interface library name in the interface parameter list 121 of the workflow interface module 12 to form a corresponding second record list for display to the user; and extract the first interface identifier field of a first interface parameter record selected by the user as the corresponding fourth interface identifier;

[0098] Step A9, extract all first interface parameter records whose first interface library name field is the atomic charge processing interface library name in the interface parameter list 121 of the workflow interface module 12 to form a corresponding third record list for display to the user; and extract the first interface identifier field of a first interface parameter record selected by the user as the corresponding fifth interface identifier;

[0099] Step A10, extracting the first interface identification field of the first interface parameter record corresponding to the non-charged topology file processing interface 1271 in the interface parameter list 121 of the workflow interface module 12 as the corresponding sixth interface identification;

[0100] Step A11, extracting the first interface identification field of the first interface parameter record corresponding to the topology file charge loading processing interface 1272 in the interface parameter list 121 of the workflow interface module 12 as the corresponding seventh interface identification;

[0101] Step A12, extracting the first interface identification field of the first interface parameter record corresponding to the standardized topology file processing interface 1273 in the interface parameter list 121 of the workflow interface module 12 as the corresponding eighth interface identification;

[0102] Step A13, extract all first interface parameter records whose first interface library name field is the molecular dynamics simulation interface library name in the interface parameter list 121 of the workflow interface module 12 to form a corresponding fourth record list for display to the user; and extract the first interface identifier field of a first interface parameter record selected by the user as the corresponding ninth interface identifier;

[0103] Step A14, extracting the first interface identifier field of the first interface parameter record corresponding to the first type property processing interface 1291 in the interface parameter list 121 of the workflow interface module 12 as the corresponding tenth interface identifier;

[0104] Step A15, extracting the first interface identifier field of the first interface parameter record corresponding to the cluster structure processing interface 1296 in the interface parameter list 121 of the workflow interface module 12 as the corresponding eleventh interface identifier;

[0105] Step A16, extract the four first interface parameter records whose first interface name fields are the second-class DFT interface, the second-class MP2 interface, the second-class CCSD(T) interface and the second-class DeepKS interface in the interface parameter list 121 of the workflow interface module 12 to form a corresponding fifth record list for display to the user, and extract the first interface identification field of a first interface parameter record selected by the user as the corresponding twelfth interface identification;

[0106] Step A17, and use the file name of each recipe component file as the corresponding first component file name; and form a corresponding first workflow segment by each first component file name and the first interface identifier, the second interface identifier, the third interface identifier, the fourth interface identifier, the fifth interface identifier, the sixth interface identifier, the seventh interface identifier, and the eighth interface identifier;

[0107] Step A18, forming a corresponding second workflow segment with all or part of the interface identifiers of the three types of properties corresponding to each first property range and the ninth interface identifier;

[0108] Among them, the three types of property interface identifiers include the tenth interface identifier, the eleventh interface identifier, and the twelfth interface identifier; the first type of property in the first property range corresponds to the tenth interface identifier, the cluster structure property corresponds to the eleventh interface identifier, and the second type of property corresponds to the twelfth interface identifier;

[0109] Step A19: the obtained first workflow segments of the first number N and the second workflow segments of the second number M form a corresponding task configuration file 1312 which is stored in the workflow task file set 131.

[0110] (II) Task execution module 14

[0111] The task execution module 14 is connected to the workflow interface module 12 and the task storage module 13 respectively.

[0112] The task execution module 14 is used to perform workflow task loading processing on each task configuration file 1312 in the task storage module 13 to generate a corresponding first task; and perform task execution processing on each first task by calling the workflow interface module 12.

[0113] In another specific implementation of the embodiment of the present invention, the task execution module 14 is specifically used to use the task configuration file 1312 corresponding to the first task as the corresponding current task configuration file when performing task execution processing on each first task by calling the workflow interface module 12; and create a corresponding first segment execution task for each first workflow segment of the current task configuration file, and perform task execution processing on each first segment execution task at the same time; and when all first segment execution tasks are completed, create a corresponding second segment execution task for each second workflow segment, and perform task execution processing on each second segment execution task at the same time.

[0114] In another specific implementation of the embodiment of the present invention, the task execution module 14 is specifically configured to:

[0115] Step B1, record the first workflow segment corresponding to the current first segment execution task in the task configuration file 1312 as the corresponding current segment; and record the recipe component file corresponding to the first component file name of the current segment in the process file set 1313 as the corresponding current recipe component file;

[0116] Step B2, input the current recipe component file into the Openbabel processing interface 1221 corresponding to the first interface identifier of the current segment, perform specified format file conversion processing, output the corresponding first format file and store it into the process file set 1313;

[0117] Step B3, input the first format file into the structural optimization processing interface corresponding to the second interface identifier of the current segment to perform structural optimization processing and output the corresponding first optimized configuration file to be stored in the process file set 1313;

[0118] Step B4, input the first optimized configuration file into the Packmol processing interface 1241 corresponding to the third interface identifier of the current segment to perform three-dimensional structure simulation processing and output the corresponding first three-dimensional structure file to be stored in the process file set 1313;

[0119] Step B5, input the first optimized configuration file into the Openbabel processing interface 1221 corresponding to the first interface identifier of the current segment, perform specified format file conversion processing, output the corresponding second format file and store it into the process file set 1313;

[0120] Step B6, input the second format file into the single point energy processing interface corresponding to the fourth interface identifier of the current segment to perform single point energy calculation and output the corresponding first wave function file to store in the process file set 1313;

[0121] Step B7, input the first wave function file into the atomic charge processing interface corresponding to the fifth interface identifier of the current segment to perform atomic charge fitting and output the corresponding first atomic charge file to be stored in the process file set 1313;

[0122] Step B8, input the first three-dimensional structure file into the non-charged topology file processing interface 1271 corresponding to the sixth interface identifier of the current segment to perform topology file processing and output the corresponding first non-charged topology file to be stored in the process file set 1313;

[0123] Step B9, input the first non-charged topology file and the first atomic charge file into the topology file charge loading processing interface 1272 corresponding to the seventh interface identifier of the current segment to perform atomic charge loading processing and output the corresponding first charged topology file to be stored in the process file set 1313;

[0124] Step B10, input the first charge-containing topology file into the standardized topology file processing interface 1273 corresponding to the eighth interface identifier of the current segment for standardization processing and output the corresponding first standardized topology file to be stored in the process file set 1313;

[0125] Step B11, the first charge-containing topology file is input into the standardized topology file processing interface 1273 corresponding to the eighth interface identifier of the current segment for standardization processing and the corresponding first standardized topology file is output and stored in the process file set 1313.

[0126] In another specific implementation of the embodiment of the present invention, the task execution module 14 is specifically configured to:

[0127] Step C1, recording the second workflow segment corresponding to the current second segment execution task in the task configuration file 1312 as the corresponding current segment;

[0128] Step C2, and creating a corresponding segment output file set for the current segment in the output file set 1314 as the corresponding current segment output file set;

[0129] Step C3, and taking the recipe ratio corresponding to the current segment in the task recipe file 1311 as the corresponding current recipe ratio;

[0130] Step C4, merging the first number N of first three-dimensional structure files stored in the process file set 1313 to obtain corresponding second three-dimensional structure files and storing them in the process file set 1313;

[0131] Step C5, merging the first number N of first standardized topology files stored in the process file set 1313 to obtain corresponding second standardized topology files and storing them in the process file set 1313;

[0132] Step C6: Delete other recipe ratios except the current recipe ratio in the task recipe file 1311 to generate a corresponding first recipe file and store it in the process file set 1313;

[0133] Step C7, and input the first recipe file, the second three-dimensional structure file and the second standardized topology file into the simulation interface corresponding to the ninth interface identifier of the current segment for molecular dynamics simulation processing and output the corresponding first trajectory file and the first other optional file to store in the process file set 1313; wherein the first other optional file includes velocity information, force information, energy information, and charge information;

[0134] Step C8, confirm whether there is a tenth interface identifier in the current segment, if so, input the first trajectory file and the first other optional file into the first-class property processing interface 1291 corresponding to the tenth interface identifier to perform a first-class property analysis and output the corresponding first-class property file, and store the first-class property file in the current segment output file set;

[0135] Step C9, confirm whether there is an eleventh interface identifier in the current segment, if so, input the first trajectory file into the cluster structure processing interface 1296 corresponding to the eleventh interface identifier to perform cluster structure extraction processing and output the corresponding first cluster structure property file to store in the current segment output file set;

[0136] Step C10, and confirm whether there is a twelfth interface identifier in the current segment. If so, the first trajectory file is input into the cluster structure processing interface 1296 for cluster structure extraction processing and the corresponding first cluster structure property file is output and stored in the current segment output file set, and the first cluster structure property file is input into the second-category property processing interface corresponding to the eleventh interface identifier for second-category property analysis processing and the corresponding first and second-category property files are output and stored in the current segment output file set.

[0137] It should be noted that it should be understood that the division of the various modules of the above system is only a division of logical functions. In actual implementation, they can be fully or partially integrated into one physical entity, or they can be physically separated. And these modules can all be implemented in the form of software called by processing elements; they can also be all implemented in the form of hardware; some modules can also be implemented in the form of software called by processing elements, and some modules can be implemented in the form of hardware. For example, the task configuration module can be a separately established processing element, or it can be integrated in a chip of the above-mentioned device. In addition, it can also be stored in the memory of the above-mentioned device in the form of program code, and called by a processing element of the above-mentioned system to perform the functions of the above-mentioned determined module. The implementation of other modules is similar. In addition, these modules can be fully or partially integrated together, or they can be implemented independently. The processing element described here can be an integrated circuit with signal processing capabilities. In the implementation process, each method step of the aforementioned method or each module processing step of the aforementioned system can be completed by an integrated logic circuit of hardware in the processor element or instructions in the form of software.

[0138] For example, the modules of the above system may be one or more integrated circuits configured to implement the aforementioned method, such as one or more application specific integrated circuits (ASIC), or one or more digital signal processors (DSP), or one or more field programmable gate arrays (FPGA). For another example, when a module of the above system is implemented in the form of a processing element scheduling program code, the processing element may be a general-purpose processor, such as a central processing unit (CPU) or other processor that can call program code. For another example, these modules may be integrated together and implemented in the form of a system-on-a-chip (SOC).

[0139] In the above embodiments, all or part of the embodiments may be implemented by software, hardware, firmware or any combination thereof. When implemented by software, all or part of the embodiments may be implemented in the form of a computer program product. The computer program product includes one or more computer instructions. When the computer program instructions are loaded and executed on a computer, all or part of the processes or functions described in the above method embodiments are generated. The above computer may be a general-purpose computer, a special-purpose computer, a computer network, or other programmable devices. The above-mentioned computer instructions can be stored in a computer-readable storage medium, or transmitted from one computer-readable storage medium to another computer-readable storage medium. For example, the above-mentioned computer instructions can be transmitted from one website, computer, server or data center to another website, computer, server or data center through wired (such as coaxial cable, optical fiber, digital subscriber line (DSL)) or wireless (such as infrared, wireless, Bluetooth, microwave, etc.) methods. The above-mentioned computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server or data center that includes one or more available media integrated. The above-mentioned available medium can be a magnetic medium (such as a floppy disk, a hard disk, a tape), an optical medium (such as a DVD), or a semiconductor medium (such as a solid state disk (SSD)), etc.

[0140] The embodiment of the present invention provides a workflow task processing system for lithium battery electrolyte simulation, including: a task configuration module, a workflow interface module, a task storage module and a task execution module. The system of the present invention encapsulates all external or internal calculations and processing processes involved in the lithium battery electrolyte simulation process into corresponding workflow interfaces, and configures the workflow interface required to be called for the current simulation before executing a complete lithium battery electrolyte simulation, and after the configuration is completed, the entire simulation process is completed automatically according to the configuration file and the output file is stored in a specified location. Through the present invention, the manpower input cost is saved, the simulation efficiency is improved, and the simulation difficulty is reduced.

[0141] The professionals should further realize that the units and algorithm steps of each example described in conjunction with the embodiments disclosed herein can be implemented by electronic hardware, computer software, or a combination of the two. In order to clearly illustrate the interchangeability of hardware and software, the composition and steps of each example have been generally described in the above description according to the function. Whether these functions are performed in hardware or software depends on the specific application and design constraints of the technical solution. Professionals and technicians can use different methods to implement the described functions for each specific application, but such implementation should not be considered to be beyond the scope of the present invention.

[0142] The steps of the method or algorithm described in conjunction with the embodiments disclosed herein may be implemented using hardware, a software module executed by a processor, or a combination of the two. The software module may be placed in a random access memory (RAM), a memory, a read-only memory (ROM), an electrically programmable ROM, an electrically erasable programmable ROM, a register, a hard disk, a removable disk, a CD-ROM, or any other form of storage medium known in the art.

[0143] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A workflow task processing system for lithium battery electrolyte simulation, characterized in that: The system includes: a task configuration module, a workflow interface module, a task storage module and a task execution module; The task configuration module is connected to the workflow interface module and the task storage module respectively; the task configuration module is used to create a corresponding workflow task file set for each newly created lithium battery electrolyte simulation task in the task storage module, and initialize a process file set with an empty internal file in the set; and store the lithium battery electrolyte formula file input by the user as the corresponding task formula file in the workflow task file set; and perform workflow task configuration processing according to the task formula file to generate a corresponding task configuration file and store it in the workflow task file set; The task storage module is used to store a plurality of the workflow task file sets; the workflow task file set includes the task recipe file, the task configuration file, the process file set and the output file set; the task recipe file includes one or more recipe ingredients and one or more recipe ratios; The task execution module is connected to the workflow interface module and the task storage module respectively; the task execution module is used to perform workflow task loading processing on each of the task configuration files in the task storage module to generate a corresponding first task; and perform task execution processing on each of the first tasks by calling the workflow interface module; The workflow interface module includes an interface parameter list, a file format conversion interface library, a structure optimization processing interface library, a three-dimensional structure processing interface library, a single point energy processing interface library, an atomic charge processing interface library, a topology file processing interface library, a molecular dynamics simulation interface library and a molecular property processing interface library; The file format conversion interface library includes an Openbabel processing interface; the Openbabel processing interface is used to connect to an external Openbabel software interface to perform specified format file conversion processing on the interface input file and output the corresponding specified format file; The structure optimization processing interface library includes a structure optimization processing interface based on the DFT method, a structure optimization processing interface based on the MP2 method, a structure optimization processing interface based on the CCSD(T) method, and a structure optimization processing interface based on the DeepKS method; the structure optimization processing interface based on the DFT method, the structure optimization processing interface based on the MP2 method, the structure optimization processing interface based on the CCSD(T) method, or the structure optimization processing interface based on the DeepKS method are respectively used to connect to the corresponding structure optimization processing interface based on the DFT method, based on the MP2 method, based on the CCSD(T) method, or based on the DeepKS method in the first external software, and the structure optimization processing interface of the first external software is used to perform structure optimization processing on the interface input file and output the corresponding optimized configuration file; the first external software includes Gaussian software and ORCA software; The three-dimensional structure processing interface library includes a Packmol processing interface; the Packmol processing interface is used to connect to an external Packmol software interface, and the Packmol software interface is used to perform three-dimensional structure simulation processing on an interface input file and output a corresponding three-dimensional structure file; The single-point energy processing interface library includes a single-point energy processing interface based on the DFT method, a single-point energy processing interface based on the MP2 method, a single-point energy processing interface based on the CCSD(T) method, and a single-point energy processing interface based on the DeepKS method; the single-point energy processing interface based on the DFT method, the single-point energy processing interface based on the MP2 method, the single-point energy processing interface based on the CCSD(T) method, or the single-point energy processing interface based on the DeepKS method is respectively used to connect to the corresponding single-point energy processing interface based on the DFT method, based on the MP2 method, based on the CCSD(T) method, or based on the DeepKS method in the first external software to perform single-point energy calculation on the interface input file and output the corresponding wave function file; The atomic charge processing interface library includes an atomic charge processing interface based on the RESP method, an atomic charge processing interface based on the CHELPG method, an atomic charge processing interface based on the Mulliken method, and an atomic charge processing interface based on the ADCH method; the atomic charge processing interface based on the RESP method, the atomic charge processing interface based on the CHELPG method, the atomic charge processing interface based on the Mulliken method, or the atomic charge processing interface based on the ADCH method is respectively used to connect to the corresponding atomic charge fitting processing interface based on the RESP method, based on the CHELPG method, based on the Mulliken method, or based on the ADCH method in the second external software; each of the atomic charge fitting processing interfaces of the second external software is used to perform atomic charge fitting on the interface input file and output the corresponding atomic charge file; the second external software includes Multiwfn software; The topology file processing interface library includes a non-charged topology file processing interface, a topology file charge loading processing interface and a standardized topology file processing interface; the non-charged topology file processing interface is used to connect to the topology interface processing interface of the third external software, and the topology interface processing interface of the third external software is used to perform topology file processing on the interface input file and output the corresponding non-charged topology file; the topology file charge loading processing interface is used to perform atomic charge loading processing on the topological structure of the non-charged topology file input by the interface according to the atomic charge file input by the interface and output the corresponding charged topology file; the standardized topology file processing interface is used to perform standardized processing on the charged topology file input by the interface and output the corresponding standardized topology file; the third external software includes Ambertools software and Acpype software; The molecular dynamics simulation interface library includes a GROMACS simulation interface, a LAMMPS simulation interface and an OPENMM simulation interface; the GROMACS simulation interface is used to connect to an external GROMACS software interface, and the external GROMACS software interface is used to perform molecular dynamics simulation processing according to an interface input file and output corresponding trajectory files and other optional files; the LAMMPS simulation interface is used to connect to an external LAMMPS software interface, and the external LAMMPS software interface is used to perform molecular dynamics simulation processing according to an interface input file and output corresponding trajectory files and other optional files; the OPENMM simulation interface is used to connect to an external OPENMM software interface, and the external OPENMM software interface is used to perform molecular dynamics simulation processing according to an interface input file and output corresponding trajectory files and other optional files; the other optional files include velocity information, force information, energy information, and charge information; The molecular property processing interface library includes a class I property processing interface, a class II property processing interface based on the DFT method, a class II property processing interface based on the MP2 method, a class II property processing interface based on the CCSD(T) method, a class II property processing interface based on the DeepKS method, and a cluster structure processing interface; the class I property processing interface is used to connect to a class I property analysis interface of a fourth external software, and the class I property analysis interface of the fourth external software is used to perform a class I property analysis process according to the trajectory file and other optional files input by the interface and output the corresponding class I property file; the cluster structure processing interface is used to connect to the cluster structure extraction interface of the fourth external software, and the cluster structure extraction interface of the fourth external software is used to perform a cluster structure extraction process according to the trajectory file input by the interface and output the corresponding Cluster structure file; the second type of property processing interface based on the DFT method, the second type of property processing interface based on the MP2 method, the second type of property processing interface based on the CCSD (T) method or the second type of property processing interface based on the DeepKS method is used to connect to the second type of property analysis interface of the first external software, and the second type of property analysis interface of the first external software is used to perform second type of property analysis processing on the cluster structure file input by the interface and output the corresponding second type of property file; the fourth external software includes GROMACS software and MDanalysis software; the first type of properties includes density, viscosity, dielectric constant, diffusion coefficient, conductivity, and electrical migration number; the second type of properties includes the highest occupied molecular orbital HOMO, the lowest unoccupied molecular orbital LUMO, redox potential, and binding energy; The interface parameter list includes a plurality of first interface parameter records; the first interface parameter record includes a first interface identification field, a first interface library name field and a first interface name field; The first interface library name field includes a file format conversion interface library name, a structure optimization processing interface library name, a three-dimensional structure processing interface library name, a single point energy processing interface library name, an atomic charge processing interface library name, a topology file processing interface library name, a molecular dynamics simulation interface library name, and a molecular property processing interface library name; When the first interface name field is an Openbabel interface, the corresponding interface is the Openbabel processing interface; when the first interface name field is a DFT structure optimization interface, an MP2 structure optimization interface, a CCSD(T) structure optimization interface, or a DeepKS structure optimization interface, the corresponding interface is the DFT-based structure optimization processing interface, the MP2-based structure optimization processing interface, the CCSD(T)-based structure optimization processing interface, or the DeepKS-based structure optimization processing interface; when the first interface name field is a Packmol interface, the corresponding interface is the Packmol processing interface; When the interface name field is DFT single-point energy interface, MP2 single-point energy interface, CCSD(T) single-point energy interface or DeepKS single-point energy interface, the corresponding interface is the single-point energy processing interface based on the DFT method, the single-point energy processing interface based on the MP2 method, the single-point energy processing interface based on the CCSD(T) method or the single-point energy processing interface based on the DeepKS method; when the first interface name field is RESP atomic charge interface, CHELPG atomic charge interface, Mulliken atomic charge interface or ADCH atomic charge interface, the corresponding interface is the atomic charge processing interface based on the RESP method, the atomic charge processing interface based on the CHELPG method interface, the atomic charge processing interface based on the Mulliken method or the atomic charge processing interface based on the ADCH method; when the first interface name field is the charge-free topology interface, the corresponding interface is the charge-free topology file processing interface; when the first interface name field is the topology loading charge interface, the corresponding interface is the topology file charge loading processing interface; when the first interface name field is the standardized topology interface, the corresponding interface is the standardized topology file processing interface; when the first interface name field is the GROMACS simulation interface, the LAMMPS simulation interface or the OPENMM simulation interface name, the corresponding interface is the GROMACS simulation interface, the LAMMPS simulation interface or the OPENMM simulation interface name. MMPS simulation interface or the OPENMM simulation interface; when the first interface name field is a type-one property interface, the corresponding interface is the type-one property processing interface; when the first interface name field is a cluster structure interface, the corresponding interface is the cluster structure processing interface; when the first interface name field is a type-two property DFT interface, a type-two property MP2 interface, a type-two property CCSD(T) interface or a type-two property DeepKS interface, the corresponding interface is the type-two property processing interface based on the DFT method, the type-two property processing interface based on the MP2 method, the type-two property processing interface based on the CCSD(T) method or the type-two property processing interface based on the DeepKS method; The task configuration module is specifically used for, when the workflow task configuration processing is performed according to the task recipe file to generate the corresponding task configuration file and store it in the workflow task file set, to perform statistics on the number of recipe components in the task recipe file to generate a corresponding first number N; and to perform recipe component extraction processing on the task recipe file to obtain the first number N of recipe component files and store them in the process file set; and to perform recipe ratio extraction processing on the task recipe file to obtain the second number M of the recipe ratios; and to use the property calculation range set by the user for each of the recipe ratios as the corresponding first property range; each of the first property ranges is composed of all or part of the three properties of the first type of property, the cluster structure property and the second type of property; M and N are both integers greater than 0; and extracting the first interface identification field of the first interface parameter record corresponding to the Openbabel processing interface in the interface parameter list of the workflow interface module as the corresponding first interface identification; and extracting all the first interface parameter records whose first interface library name field is the name of the structure optimization processing interface library in the interface parameter list of the workflow interface module to form a corresponding first record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding second interface identifier; and extracting the first interface identification field of the first interface parameter record corresponding to the Packmol processing interface in the interface parameter list of the workflow interface module as the corresponding third interface identification; and extracting all the first interface parameter records whose first interface library name field is the name of the single-point capable interface library in the interface parameter list of the workflow interface module to form a corresponding second record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding fourth interface identifier; and extracting all the first interface parameter records whose first interface library name field is the atomic charge processing interface library name in the interface parameter list of the workflow interface module to form a corresponding third record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding fifth interface identifier; and extracting the first interface identification field of the first interface parameter record corresponding to the charge-free topology file processing interface in the interface parameter list of the workflow interface module as the corresponding sixth interface identification; and extracting the first interface identification field of the first interface parameter record corresponding to the topology file charge loading processing interface in the interface parameter list of the workflow interface module as the corresponding seventh interface identification; and extracting the first interface identification field of the first interface parameter record corresponding to the standardized topology file processing interface in the interface parameter list of the workflow interface module as the corresponding eighth interface identification; and extracting all the first interface parameter records whose first interface library name field is the name of the molecular dynamics simulation interface library in the interface parameter list of the workflow interface module to form a corresponding fourth record list for display to the user; and extracting the first interface identifier field of a first interface parameter record selected by the user as the corresponding ninth interface identifier; and extracting the first interface identification field of the first interface parameter record corresponding to the first type of property processing interface in the interface parameter list of the workflow interface module as the corresponding tenth interface identification; and extracting the first interface identification field of the first interface parameter record corresponding to the cluster structure processing interface in the interface parameter list of the workflow interface module as the corresponding eleventh interface identification; And extract the four first interface parameter records whose first interface name fields are the second-class DFT interface, the second-class MP2 interface, the second-class CCSD(T) interface and the second-class DeepKS interface in the interface parameter list of the workflow interface module to form a corresponding fifth record list for display to the user, and extract the first interface identifier field of one of the first interface parameter records selected by the user as the corresponding twelfth interface identifier; and taking the file name of each of the recipe component files as the corresponding first component file name; and forming a corresponding first workflow segment by each of the first component file names and the first interface identifier, the second interface identifier, the third interface identifier, the fourth interface identifier, the fifth interface identifier, the sixth interface identifier, the seventh interface identifier, and the eighth interface identifier; A corresponding second workflow segment is formed by all or part of the three types of property interface identifiers corresponding to each of the first property ranges and the ninth interface identifier; the three types of property interface identifiers include the tenth interface identifier, the eleventh interface identifier, and the twelfth interface identifier; the first type of property in the first property range corresponds to the tenth interface identifier, the cluster structure property corresponds to the eleventh interface identifier, and the second type of property corresponds to the twelfth interface identifier; The corresponding task configuration files are formed by the obtained first number N of the first workflow segments and the second number M of the second workflow segments and are stored in the workflow task file set.

2. The workflow task processing system for lithium battery electrolyte simulation according to claim 1, characterized in that: The task execution module is specifically used to use the task configuration file corresponding to the first task as the corresponding current task configuration file when performing task execution processing on each of the first tasks by calling the workflow interface module; and to create a corresponding first segment execution task for each of the first workflow segments of the current task configuration file, and to perform task execution processing on each of the first segment execution tasks at the same time; and to create a corresponding second segment execution task for each of the second workflow segments when all of the first segment execution tasks are completed, and to perform task execution processing on each of the second segment execution tasks at the same time.

3. The workflow task processing system for lithium battery electrolyte simulation according to claim 2, characterized in that: The task execution module is specifically configured to record the first workflow segment corresponding to the current first segment execution task in the task configuration file as the corresponding current segment when performing task execution processing on each of the first segment execution tasks; and taking the recipe component file corresponding to the first component file name of the current segment in the process file set as the corresponding current recipe component file; The current recipe component file is input into the Openbabel processing interface corresponding to the first interface identifier of the current segment to perform a specified format file conversion process, and the output corresponding first format file is stored in the process file collection; and inputting the first format file into the structural optimization processing interface corresponding to the second interface identifier of the current segment to perform structural optimization processing and outputting the corresponding first optimized configuration file to store in the process file set; and inputting the first optimized configuration file into the Packmol processing interface corresponding to the third interface identifier of the current segment to perform three-dimensional structure simulation processing and outputting the corresponding first three-dimensional structure file to store in the process file set; The first optimized configuration file is input into the Openbabel processing interface corresponding to the first interface identifier of the current segment to perform a specified format file conversion process, and the output corresponding second format file is stored in the process file collection; and inputting the second format file into the single point energy processing interface corresponding to the fourth interface identifier of the current segment to perform single point energy calculation and outputting the corresponding first wave function file to store in the process file set; and inputting the first wave function file into the atomic charge processing interface corresponding to the fifth interface identifier of the current segment to perform atomic charge fitting and outputting the corresponding first atomic charge file to store in the process file set; Input the first three-dimensional structure file into the charge-free topology file processing interface corresponding to the sixth interface identifier of the current segment to perform topology file processing and output the corresponding first charge-free topology file to store in the process file set; Input the first charge-free topology file and the first atomic charge file into the topology file charge loading processing interface corresponding to the seventh interface identifier of the current segment to perform atomic charge loading processing and output the corresponding first charge-containing topology file to store in the process file set; and inputting the first charge-containing topology file into the standardized topology file processing interface corresponding to the eighth interface identifier of the current segment for standardization processing and outputting the corresponding first standardized topology file to store in the process file set; The first charge-containing topology file is input into the standardized topology file processing interface corresponding to the eighth interface identifier of the current segment for standardized processing and the corresponding first standardized topology file is output and stored in the process file set.

4. The workflow task processing system for lithium battery electrolyte simulation according to claim 3, characterized in that: The task execution module is specifically used for recording the second workflow segment corresponding to the current second segment execution task in the task configuration file as the corresponding current segment when performing task execution processing on each second segment execution task; and creating a corresponding segment output file set for the current segment in the output file set as the corresponding current segment output file set; and taking the recipe ratio corresponding to the current segment in the task recipe file as the corresponding current recipe ratio; and merging the first number N of the first three-dimensional structure files stored in the process file set to obtain corresponding second three-dimensional structure files and storing them in the process file set; and merging the first number N of the first standardized topology files stored in the process file set to obtain corresponding second standardized topology files and storing them in the process file set; and deleting the other recipe ratios in the task recipe file except the current recipe ratio to generate a corresponding first recipe file and store it in the process file set; and inputting the first recipe file, the second three-dimensional structure file and the second standardized topology file into the simulation interface corresponding to the ninth interface identifier of the current segment for molecular dynamics simulation processing and outputting the corresponding first trajectory file and the first other optional file to store in the process file set; The first other optional file includes speed information, force information, energy information, and charge information; and confirming whether the tenth interface identifier exists in the current segment; if so, inputting the first trajectory file and the first other optional file into the first-class property processing interface corresponding to the tenth interface identifier to perform first-class property analysis processing and outputting the corresponding first-class property file, and storing the first-class property file in the current segment output file set; and confirming whether the eleventh interface identifier exists in the current segment; if so, inputting the first trajectory file into the cluster structure processing interface corresponding to the eleventh interface identifier to perform cluster structure extraction processing and outputting the corresponding first cluster structure property file to store in the current segment output file set; And confirm whether the twelfth interface identifier exists in the current segment. If so, input the first trajectory file into the cluster structure processing interface for cluster structure extraction processing and output the corresponding first cluster structure property file to store in the current segment output file set, and input the first cluster structure property file into the second-category property processing interface corresponding to the eleventh interface identifier for second-category property analysis processing and output the corresponding first and second-category property files to store in the current segment output file set.

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