DFT PR - 7 #3974
DFT PR - 7 #3974
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@GreatRSingh there seems to be some installation failure on windows, could you please resolve it |
requirements/env_common_3_8.yml
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| @@ -27,3 +27,4 @@ dependencies: | |||
| - xgboost | |||
| - gensim # used by mol2vec | |||
| - tensorboard | |||
| - basis-set-exchange | |||
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This should not be a required dependency for anyone
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I was removing it but saw that it was used in many places, and removing it will require adding try except everywhere.
So i have shifted this dependency from common to torch env.
@shreyasvinaya I have discussed about it with bharath sir, it should not be a big issue as most people use deepchem on linux or WSL. I will look into fixing this issue some time later. Will have to check if the dependencies can work on windows or not. |
GreatRSingh
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| try: | ||
| import basis_set_exchange as bse | ||
| except Exception as e: | ||
| print(f'basis-set-exchange Not Found: {e}') |
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Please swap this to a logging statement. We should not have prints for errors.
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There are some doctest failures related to this PR that need to be fixed. There are also other unrelated failures @GreatRSingh will fix those in a separate PR
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* forward * 3.8 * added to docs * shift from common to torch env * mypy fixes * doctest fixes
Description
Fix #(issue)
Type of change
Please check the option that is related to your PR.
Checklist
yapf -i <modified file>and check no errors (yapf version must be 0.32.0)mypy -p deepchemand check no errorsflake8 <modified file> --countand check no errorspython -m doctest <modified file>and check no errors