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CREST Basic I/O #2020
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CREST Basic I/O #2020
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Added CREST output parse to xtb/outputs
still trying to fix build bug
Try to parse crest_best even if failure
adding try except maybe incorrectly
trying to fix ascii decode bug
Parsing final rotamers file instead of conformers file
If only one rotamer output, there's no numeric label
QuasiRRHO for Gaussian, manual input
Decorated output pmg mol with charge
QuasiRRHO with QC and Gau funcitonality
Created test classes, deleted Evan's XTB contributions that aren't CREST
Changed use of openbabel to conditional
added docstring
This reverts commit d93af61.
black formatted
assert molecules equal
Should be separate commit
reran pycodestyle and flake8
added new line at end of file
Added conditional to have babel for check_for_Structure_Changes
Adds inputs.py, which has the CRESTInput class. Primary function is writing the .constrains file if constraints are desired
Added working_dir parameter to allow for writing files outside of current directory. Also improved docstrings
Updated with constraints as static method
Confused amount black vs black -l 79 based on flake8 sometimes disagreeing with black line lengths
Trying Matt Horton's recommendation to resolve pylint error in last commit
This reverts commit 3a9a34e.
I'm going to merge this since the only issue is the same listing issue affecting the main branch and otherwise this PR looks excellent -- thank you @arepstein ! |
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Summary
Additional dependencies introduced (if any)
TODO (if any)
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP]
in the pull request title.
Before a pull request can be merged, the following items must be checked:
Run pycodestyle and flake8
on your local machine.
Run pydocstyle on your code.
to type check your code.
Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is
highly recommended that you use the pre-commit hook provided in the pymatgen
repository. Simply
cp pre-commit .git/hooks
and a check will be run prior toallowing commits.