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Rearrange code to avoid RDKit, Psi4 and QCFractal where possible #60

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merged 12 commits into from
Jan 16, 2022

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lilyminium
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Description

Although RDKit, Psi4 and QCFractal remain crucial dependencies for full functionality, they are not typically available on Pypi. Psi4 is also not on conda-forge and therefore somewhat hard to include in a conda recipe.

Changes made

  • rewrites some functions in pure Python where possible
  • wraps imports in functions
  • adds a minimal suite of tests

Checklist

  • Tagged issue being addressed
  • Tests
  • Documentation
  • Changelog

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codecov bot commented Jan 15, 2022

Codecov Report

Merging #60 (a3ab851) into master (0bca066) will decrease coverage by 1.42%.
The diff coverage is 81.76%.

❗ Current head a3ab851 differs from pull request most recent head 113c64d. Consider uploading reports for the commit 113c64d to get more accurate results

@lilyminium lilyminium force-pushed the remove-hard-deps branch 3 times, most recently from 041582c to 8e968bc Compare January 15, 2022 15:22
Repository owner deleted a comment from lgtm-com bot Jan 16, 2022
Repository owner deleted a comment from lgtm-com bot Jan 16, 2022
Repository owner deleted a comment from lgtm-com bot Jan 16, 2022
@lilyminium lilyminium force-pushed the remove-hard-deps branch 4 times, most recently from b9ce683 to 6da051c Compare January 16, 2022 06:21
@lilyminium lilyminium force-pushed the remove-hard-deps branch 3 times, most recently from b1c0ac8 to a3ab851 Compare January 16, 2022 12:36
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lgtm-com bot commented Jan 16, 2022

This pull request fixes 1 alert when merging a3ab851 into 0bca066 - view on LGTM.com

fixed alerts:

  • 1 for Unused local variable

@lilyminium lilyminium changed the title Massage code to avoid RDKit, Psi4 and QCFractal where possible Rearrange code to avoid RDKit, Psi4 and QCFractal where possible Jan 16, 2022
@lilyminium lilyminium merged commit 53130fa into master Jan 16, 2022
@lilyminium lilyminium deleted the remove-hard-deps branch January 16, 2022 13:04
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lgtm-com bot commented Jan 16, 2022

This pull request fixes 1 alert when merging 113c64d into 0bca066 - view on LGTM.com

fixed alerts:

  • 1 for Unused local variable

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