Package tools for MM calculations with CP2K #150
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added 25 commits
March 5, 2020 10:57
* Should fix the Sphinx version issue with readthedocs.io
…ere not properly parsed
* Added the ``"cp2k_mm"`` section to all templates except ``ts``. * Changed the indentation from 2- to 4-spaces.
* Moved ``Package.prerun()`` further up. * Set ``Package.results`` to ``None`` if the unpickling process fails. This ensures that getting its value will always return either ``None`` or a ``plams.Results`` instance.
added 14 commits
March 12, 2020 11:12
* Cleaned up the documentation * Removed the redundant molkit documentation * Added a hidden package for Package documentation
felipeZ
reviewed
Mar 12, 2020
| @@ -45,6 +44,7 @@ def _get_result(promised_object: PromisedObject, job: Type[Job]) -> Result: | |||
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It simplifies a lot the testing code, great!
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Yeah, I'll try to keep em a little bit more "compact" next time... |
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See #148.
An example of the new
cp2k_mmworkflow is provided in the issue above.Major
listwith >2 elements.CP2KMMPackages subclass and the matchingcp2k_mminstance."prm"(.prm file),"psf"(.psf file) and all the keys inqmflows.cp2k_utils.CP2K_KEYS_ALIAS(CP2K forcefield parameters)."periodic"generic keyword toCP2KandCP2KMM."cp2k_mm"templates.Minor
Package.prerun()andPacakge.postrun().testdependency: nlesc-nano/AssertionLib.__version__.pyto./src/qmflows.setup.cfg.test_utilsmodule with utilities for testing QMFlows.