Package: aiida-mlip
aiida-mlipmachine learning interatomic potentials aiida pluginThis plugin is the default output of theAiiDA plugin cutter,
intended to help developers get started with their AiiDA plugins.Repository contents.github/:Github Actionsconfigurationci.yml: runs tests, checks test coverage and builds documentation at every new commitpublish-on-pypi.yml: automatically deploy git tags to PyPI - just generate aPyPI API tokenfor your PyPI account and add it to thepypi_tokensecret of your github repositoryaiida_mlip/: The main source code of the plugin packagedata/: A newDiffParametersdata class, used as input to theDiffCalculationCalcJobclasscalculations.py: A newDiffCalculationCalcJobclasscli.py: Extensions of theverdi datacommand line interface for theDiffParametersclasshelpers.py: Helpers for setting up an AiiDA code fordiffautomaticallyparsers.py: A newParserfor theDiffCalculationdocs/: A documentation template ready for publication onRead the Docsexamples/: An example of how to submit a calculation using this plugintests/: Basic regression tests using thepytestframework (submitting a calculation, ...). Installpip install -e .[testing]and runpytest..gitignore: Telling git which files to ignore.pre-commit-config.yaml: Configuration ofpre-commit hooksthat sanitize coding style and check for syntax errors. Enable viapip install -e .[pre-commit] && pre-commit install.readthedocs.yml: Configuration of documentation build forRead the DocsLICENSE: License for your pluginREADME.md: This fileconftest.py: Configuration of fixtures forpytestpyproject.toml: Python package metadata for registration onPyPIand theAiiDA plugin registry(including entry points)See also the following video sequences from the 2019-05 AiiDA tutorial:run aiida-diff example calculationaiida-diff CalcJob pluginaiida-diff Parser pluginaiida-diff computer/code helpersaiida-diff input data (with validation)aiida-diff cliaiida-diff testsAdding your plugin to the registrypre-commit hooksFor more information, see thedeveloper guideof your plugin.FeaturesAdd input files usingSinglefileData:SinglefileData=DataFactory('core.singlefile')inputs['file1']=SinglefileData(file='/path/to/file1')inputs['file2']=SinglefileData(file='/path/to/file2')Specify command line options via a python dictionary andDiffParameters:d={'ignore-case':True}DiffParameters=DataFactory('mlip')inputs['parameters']=DiffParameters(dict=d)DiffParametersdictionaries are validated usingvoluptuous.
Find out about supported options:DiffParameters=DataFactory('mlip')print(DiffParameters.schema.schema)Installationpipinstallaiida-mlip
verdiquicksetup# better to set up a new profileverdipluginlistaiida.calculations# should now show your calclulation pluginsUsageHere goes a complete example of how to submit a test calculation using this plugin.A quick demo of how to submit a calculation:verdidaemonstart# make sure the daemon is runningcdexamples
./example_01.py# run test calculationverdiprocesslist-a# check record of calculationThe plugin also includes verdi commands to inspect its data types:verdidatamliplist
verdidatamlipexport<PK>DevelopmentInstallpoetry(Optional) Create a virtual environmentInstallaiida-mlipwith dependencies:gitclonehttps://github.com/stfc/aiida-mlipcdaiida-mlip
pipinstall--upgradepip
poetryinstall--withpre-commit,dev,docs# install extra dependenciespre-commitinstall# install pre-commit hookspytest-v# discover and run all testsSee thedeveloper guidefor more information.LicenseBSD 3-Clause LicenseFundingContributors to this project were funded by