fromcp2k_input_tools.parserimportCP2KInputParser,CP2KInputParserSimplifiedcanonical=Falseifcanonical:parser=CP2KInputParser()else:parser=CP2KInputParserSimplified()withopen("project.inp")asfhandle:tree=parser.parse(fhandle) Convert a nested Python dictionary back to a CP2K input file: ...
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Fully validating pure-python CP2K input file tools including preprocessing capabilities - Issues · cp2k/cp2k-input-tools
run: poetry run pytest --cov-report=xml --cov-report=term-missing --cov-append --cov=cp2k_input_tools tests/ - uses: codecov/codecov-action@v4.0.1 - uses: codecov/codecov-action@v4.5.0 with: files: ./coverage.xml fail_ci_if_error: true token: ${{ secrets.CODECOV_TOKEN }} 0 ...
Fully validating pure-python CP2K input file tools including preprocessing capabilities - gha: update python version for deploy · cp2k/cp2k-input-tools@66ec259
$ cp2kget tests/inputs/NaCl.inp "force_eval/subsys/cell/a/0" force_eval/subsys/cell/a/0: 5.64123539364476 API Convert a CP2K input file to a nested Python dictionary: from cp2k_input_tools.parser import CP2KInputParser, CP2KInputParserSimplified canonical = False if canonical: parser = CP...
Fully validating pure-python CP2K input file tools including preprocessing capabilities - Commits · cp2k/cp2k-input-tools