Make atom lines configurable in the input writer #253
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Few other things are also fixed in this PR: - Catch warning in test_input_orca_from_molden - Remove unused kwdocs from document_write_input - More code reuse between input writers (write_input_base instead of poulate_fields) - Conversion of atomic coordinates to angstroms is moved to program-specific code. The main motivation is to postpone such conversions as long as possible.
Codecov ReportAll modified and coverable lines are covered by tests ✅
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@tovrstra this is a big improvement. Thanks for the clear explanation.
- I think I am missing sth, but what is the purpose of
_field(dictionary with fields) argument ofatom_line? It is not used in the examples given, and I cannot think of how it would be used.
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@FarnazH All should be fine. The failing test on (ubuntu-latest, 3.9) is a caching issue, which is fixed in the master branch. |
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Given that this zomie-PR was already reviewed (long time ago) and all comments were addressed, I'm going to merge it. All tests and checks pass after merging the latest main branch back into this one. A few typos were fixed while preparing this merge. |
Fixes #192.
Few other things are also fixed in this PR:
test_input_orca_from_moldenkwdocsfromdocument_write_inputwrite_input_baseinstead ofpopulate_fields)I considered a few ways to implement this, e.g. to pass in
atom_lineas a template string. Unfortunately, the.formatmethod is not as versatile as thefprefix for string literals, which makes it impossible to get the same functionality with atom_line string templates. Hence,atom_lineis a callable.