CN-122024961-A - Calculation target generation method and system for chemistry and materialics

CN122024961ACN 122024961 ACN122024961 ACN 122024961ACN-122024961-A

Abstract

The invention discloses a method and a system for generating a calculation target of chemistry and materialics, and relates to the technical field of computer software. According to the method for generating the calculation targets of chemistry and materialics, the file is automatically analyzed according to the priority of the research attribute, the replaceable parameter of the mark is extracted, the calculation target list is automatically determined based on the replaceable parameter, the research requirement and the calculation feasibility, and the complexity and the limitation of manual matching are avoided. And the redundancy is eliminated by adjusting the parameters, the value is corrected, and the parameter is ensured to be matched with the calculation target. According to the method, a work station is created and arranged according to a calculation target realization process, chinese and English naming is standardized, a standardized execution template is generated through linkage, faults generated by parameter adjustment and the template are opened, manual secondary arrangement is not needed, accuracy of parameter processing and automation degree of calculation target matching are greatly improved as a whole, related naming and processes are standardized, operation complexity is reduced, and convenience and reliability of chemical and material calculation simulation are improved.

Inventors

JIANG JUN
Zhu Shuoying
WANG CHUNLONG
WU RUI

Assignees

中国科学技术大学

Dates

Publication Date: 20260512
Application Date: 20260129

Claims (10)

1.A method for generating a computational target for chemistry and materials, comprising the steps of: Analyzing the chemical and material science files and the selected software types, extracting replaceable parameters based on the study attribute priority ranking of the chemical and material science, and marking the parameters by using parameter names; Determining a calculation target list conforming to the research direction of the chemical and materials science file based on marked replaceable parameters in combination with the research requirements and the calculation feasibility of the chemical and materials science file, wherein each calculation target in the calculation target list has an associated mapping with at least one replaceable parameter; Aiming at the calculation target list, the replaceable parameters are adjusted, redundant parameters which are not related with the calculation target are removed, and the values of parameters which do not accord with the calculation feasibility are corrected, so that adjusted parameters which are adaptive to the calculation target are obtained; Creating and arranging a workstation for realizing the calculation target based on the adjusted parameters and the acquired calculation target list of the corresponding software, and generating Chinese and English names of the workstation according to the attribute of the calculation target and the functional positioning of the workstation, wherein the arranging logic of the workstation corresponds to the realization flow of the calculation target one by one; Based on the created workstations, a standardized template is generated for guiding execution of the computational target.
2. A method of generating a computational target for chemistry and materials science as defined in claim 1 wherein the number of said alternative parameters is at most 8, said alternative parameters including a mandatory parameter and an optional parameter, and supplementing the remaining parameters when the sum of the number of said fixed and optional parameters fails to meet the computational target generation requirements.
3. The method for generating a calculation target for chemical and material engineering according to claim 2, wherein the necessary parameters are uniquely fixed to inputfile, the identification range includes content including a set key, and content including set structure information, the set key includes cell_ PARAMETERS, ATOMIC _ SPECIES, ATOMIC _ POSITIONS, ATOMIC _, k_points, and the set structure information includes element symbol, coordinate data, atomic mass information, lattice parameters, atomic number, and multi-line coordinates under Direct; the optional parameters comprise a charge value, a spin value, atomic mass related content, a K point grid sampling parameter and an optional parameter list returned by an interface.
4. The method for generating a computational target for chemistry and materials according to claim 2, wherein the process of extracting the alternative parameters based on the study property prioritization of chemistry and materials is as follows: Screening based on a preset calculation target core attribute and a mandatory parameter mapping table to obtain a plurality of candidate mandatory parameters, sequencing the candidate mandatory parameters through a preset priority sequencing rule, and selecting the candidate mandatory parameters with the first sequencing order as mandatory parameters; The optional parameters are returned by the background interface, after the front end receives the parameter set returned by the interface, parameters related to the current calculation target are extracted from the parameter set through a preset parameter identification and calculation target matching rule, and finally, a plurality of parameters with the highest matching degree are selected as optional parameters, and the number of the optional parameters is 5 at most; the priority of the remaining parameters is lower than the necessary parameters and the optional parameters, the priority is set according to the influence degree on the calculation precision and the convergence, the parameters for controlling the calculation precision and the convergence are reserved preferentially, when the priority is the same, the parameters with the lowest acquisition difficulty are selected, and the number of the remaining parameters is 2 at most, so that the sum of the number of the optional parameters and the number of the remaining parameters is 1, and the sum of the number of the optional parameters and the number of the remaining parameters is not more than 8.
5. The method of claim 2, wherein the fields included in the replaceable parameters include a chinese name, a parameter code, a chinese annotation, an english annotation, a data type, a default value, a constraint type, a constraint value, an english constraint value, an optional value description, and a universally unique identifier.
6. The method for generating computational targets for chemistry and materials as in claim 1 wherein determining a list of computational targets that match the direction of study of the chemical and materials documents is: pre-establishing a mapping relation between software types and a calculation target list to form a standardized mapping table; Obtaining a replaceable parameter containing a mark after input file analysis, a software type selected by a user and a calculation target list corresponding to the software returned by a rear end based on a standardized mapping table; based on the matching of the input file information and the multi-dimensional fitting degree of the calculated target attribute, screening the calculated target meeting the set condition, and incorporating the calculated target into a calculated target list; If no calculation target meeting the set condition exists, extracting a research theme, core substances/reactions and potential calculation requirements by carrying out semantic understanding on the content of the input file, and screening out an adaptive calculation target direction by combining the function boundary of the selected software determined based on the standardized mapping table; generating a plurality of calculation target candidates conforming to the direction based on the adapted calculation target direction; comparing the calculation target list corresponding to the software returned by the back end, and removing repeated and unmatched candidates in the calculation target candidates, so that the remaining calculation target candidates are ensured to meet the set standard, and a final calculation target list is formed.
7. The method for generating a calculation target for chemistry and materials science according to claim 6, wherein the setting conditions comprise that the chemical and materials science research field corresponding to the input file is consistent with the application field of the calculation target, the crystal structure information and the element composition corresponding to inputfile in the extracted replaceable parameters are matched with the input parameter type required by the calculation target, and the implementation conditions of the calculation target are adapted to the implicit calculation requirement of the input file and the capacity of the currently selected software; if the at least two conditions are satisfied, it is included in the calculation target list.
8. The method for generating a calculation target for chemistry and materials according to claim 1, wherein the creating and arranging a workstation for realizing the calculation target based on the adjusted parameters and the acquired calculation target list of the corresponding software, and the generating a Chinese-English name of the workstation according to the attribute of the calculation target and the functional positioning of the workstation comprises the following steps: based on the selected software type, calling a workstation basic template preset at the back end to complete initialization configuration of the workstation, wherein the initialization configuration comprises basic operation environment configuration and an adaptation interface construction with target software; According to the calculation target list, each calculation target is disassembled into a plurality of executable subtask modules, each subtask module corresponds to one link in the calculation target implementation flow, and the parameters of the modules are configured by combining the adjusted parameters for each subtask module; according to the logic sequence of the calculation target, arranging the execution flow of each subtask module, defining the data flow direction and triggering condition among the modules, and configuring the coordination rule among the modules; performing simulation operation verification on the created and arranged work station, verifying the functional integrity, flow continuity and parameter suitability of the module, and adjusting module configuration or arrangement logic aiming at the problems in the verification process to finish the optimization of the work station; arranging the workstation according to a preset corresponding standardized arrangement instruction; and generating the Chinese and English names of the workstations based on the calculated target attributes and the function positioning corresponding to the workstations.
9. The method for generating a computational target for chemistry and materials according to claim 1, wherein the creating a standardized template for guiding the execution of the computational target based on the created workstation comprises: Replacing placeholders in a preset template with workstation parameters, wherein the workstation parameters comprise the id of a workstation, the Chinese and English names of the workstation and the arrangement instructions of the workstation; and after the replacement is completed, calling a template creation interface to generate a template.
10. A computational goal generating system of chemistry and materials, comprising: the replacement parameter acquisition module is used for analyzing the chemical and material science files and the selected software types, extracting the replaceable parameters based on the study attribute priority ranking of the chemical and material science, and marking the replaceable parameters by using parameter names; The calculation target determining module is used for determining a calculation target list conforming to the research direction of the chemical and material science file based on marked replaceable parameters and combining the research requirements and the calculation feasibility of the chemical and material science, and each calculation target in the calculation target list has an associated mapping with at least one replaceable parameter; The parameter characteristic module is used for adjusting the replaceable parameters aiming at the calculation target list, eliminating redundant parameters which are not related with the calculation target, correcting the values of parameters which do not accord with the calculation feasibility, and obtaining adjusted parameters which are adaptive to the calculation target; The workstation determining module is used for creating and arranging a workstation for realizing the calculation target based on the adjusted parameters and the acquired calculation target list of the corresponding software, generating the Chinese and English names of the workstation according to the attribute of the calculation target and the functional positioning of the workstation, wherein the arranging logic of the workstation corresponds to the realization flow of the calculation target one by one; the template generation module is used for generating a standardized template for guiding the execution of the calculation target based on the created workstation.

Description

Calculation target generation method and system for chemistry and materialics Technical Field The invention relates to the technical field of computer software, in particular to a method and a system for generating a calculation target of chemistry and materialics. Background In the fields of material science, chemical engineering and the like, computational simulation software (such as ORCA, GAUSSIAN, VASP and the like) is widely used for scenes such as crystal structure analysis, energy calculation and the like. The use of the software needs to rely on input files to configure a large number of parameters, and the existing parameter processing mode has the following defects: Firstly, the parameter extraction efficiency is low, the accuracy is poor, the prior art relies on manual analysis input files to extract replaceable parameters, time is consumed, key parameters or error-standard parameters are easily omitted due to manual operation, the total number of parameters cannot be strictly controlled, and when the number of parameters is too large, the calculation flow is disordered. And then, determining the calculation targets to lack automation, manually matching the calculation targets corresponding to the input files from a preset calculation target list, and manually redefining if no matching item exists in the list, thereby increasing the operation complexity. Moreover, the names of the work stations and the templates are not standard, the names of the work stations and the templates are not uniform, and the work stations and the templates often contain specific substance names, so that the naming is redundant and the universality is poor. And finally, generating a linking fault by parameter adjustment and a template, and lacking a convenient parameter adjustment rollback mechanism when the extracted parameters are too many or too few. And after parameter configuration is completed, the corresponding calculation templates cannot be generated by direct linkage, manual secondary arrangement is needed, and the efficiency is low. In view of the above, there is a need for an automated parameter processing and template generation scheme based on a large model to improve the accuracy of parameter extraction, realize automatic matching of calculation targets, normalize naming, and open up the flow of parameter adjustment and template generation. Disclosure of Invention Aiming at the defects of the prior art, the invention provides a method and a system for generating a calculation target of chemistry and materials science, which solve the technical problems of low parameter extraction efficiency, dependence on manual calculation target determination, non-standard naming of a workstation and a template, and connection fault generation of parameter adjustment and template in the conventional calculation simulation software parameter processing. In order to achieve the aim, the invention is realized by the following technical scheme that the method for generating the calculation target of chemistry and materialics comprises the following steps: The chemistry and materials documents and the selected software types are parsed, alternative parameters are extracted based on study attribute prioritization of chemistry and materials, and are tagged with parameter names. Based on the marked alternative parameters, combining the research requirements and the calculation feasibility of chemistry and materials science, determining a calculation target list conforming to the research direction of the chemistry and materials science files, wherein each calculation target in the calculation target list has an associated mapping with at least one alternative parameter. And aiming at the calculation target list, adjusting the replaceable parameters, eliminating redundant parameters which are not related to the calculation target, and correcting the values of parameters which do not accord with the calculation feasibility to obtain the adjusted parameters which are adaptive to the calculation target. Based on the adjusted parameters and the acquired calculation target list of the corresponding software, creating and arranging a workstation for realizing the calculation target, and generating Chinese and English names of the workstation according to the attribute of the calculation target and the functional positioning of the workstation, wherein the arranging logic of the workstation corresponds to the realization flow of the calculation target one by one. Based on the created workstations, a standardized template is generated for guiding execution of the computational target. Further, the number of the replaceable parameters is at most 8, the replaceable parameters comprise necessary parameters and optional parameters, and when the sum of the number of the fixed parameters and the number of the optional parameters cannot meet the calculation target generation requirement, the remaining parameters are supplemented. Further, the