Package: aiida-champ
aiida-champAiiDA plugin that wraps thevmcexecutable of the CHAMP code for computing the total energy of a molecular system.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_champ/: The main source code of the plugin packagedata/: A newCHAMPParametersdata class, used as input to theCHAMPCalculationCalcJobclasscalculations.py: A newCHAMPCalculationCalcJobclasscli.py: Extensions of theverdi datacommand line interface for thechampParametersclasshelpers.py: Helpers for setting up an AiiDA code forchampautomaticallyparsers.py: A newParserfor theCHAMPCalculationdocs/: 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..coveragerc: Configuration ofcoverage.pytool reporting which lines of your plugin are covered by tests.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 pluginMANIFEST.in: Configure non-Python files to be included for publication onPyPIREADME.md: This fileconftest.py: Configuration of fixtures forpytestpytest.ini: Configuration ofpytesttest discoverysetup.json: Plugin metadata for registration onPyPIand theAiiDA plugin registry(including entry points)setup.py: Installation script for pip /PyPISee also the following video sequences from the 2019-05 AiiDA tutorial:aiida-champ setup.jsonrun aiida-champ example calculationaiida-champ CalcJob pluginaiida-champ Parser pluginaiida-champ computer/code helpersaiida-champ input data (with validation)aiida-champ cliaiida-champ testsAdding your plugin to the registrypre-commit hooksFor more information, see thedeveloper guideof your plugin.FeaturesAdd input files usingSinglefileData:SinglefileData=DataFactory('singlefile')filemain=SinglefileData(file='vmc.inp')molecule=SinglefileData(file='butadiene.xyz')orbitals=SinglefileData(file='cas44.lcao')determinants=SinglefileData(file='cas44.det')Installationpipinstallaiida-champ
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
pythonexample_01.py# run test calculationverdiprocesslist-a# check record of calculationThe plugin also includes verdi commands to inspect its data types:verdidatachamplist
verdidatachampexport<PK>Developmentgitclonehttps://github.com/neelravi/aiida-champ.cdaiida-champ
pipinstall-e.[pre-commit,testing]# install extra dependenciespre-commitinstall# install pre-commit hookspytest-v# discover and run all testsSee thedeveloper guidefor more information.LicenseMITAuthorName  :: Ravindra Shinde  (TREX-CoE)
Email ::r.l.shinde@utwente.nl