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Mol descriptors #304

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Mol descriptors #304

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Commits on Jan 26, 2023

  1. MolecularDescriptors class for AtomicResultProperties descriptors

    attribute
    dr-marsmm committed Jan 26, 2023
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Commits on Feb 8, 2023

  1. added stereochemistry to MolecularDescriptors

    dr-marsmm committed Feb 8, 2023
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Commits on Feb 21, 2023

  1. stereochemistry, aromaticity, ring_info and gasteiger charges in

    MolecularDescriptors
    dr-marsmm committed Feb 21, 2023
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Commits on Feb 22, 2023

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Commits on Feb 23, 2023

  1. linted changes

    dr-marsmm committed Feb 23, 2023
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Commits on Mar 26, 2023

  1. Dropped support for dead Python 3.6. Minimum supported Python is now …

    …3.7.
    
    Updated CONTRIBUTING.md to contain detailed instructions for developers on how to contribute.
    
    Fixed broken code that failed to prepend the "v" to version numbers.
    
    Updated CI to run without conda and using only packages defined in setup.py. CI is now much faster and runs the same way for local developers and GitHub Actions.
    
    Added test.sh and format.sh to devtools/scripts for easy execution of formatting and testing.
    
    Formatted all code with black. Sorted imports with isort.
    
    Added pre-commit to repo so code formatting, linting, and testing will all run as part of regular git workflow.
    coltonbh committed Mar 26, 2023
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Commits on Mar 27, 2023

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Commits on Apr 25, 2023

  1. Updated setup.py -> pyproject.toml with poetry build backend. Fully d…

    …efined package dependencies.
    
    Removed --validate tests.
    
    Added scripts/build_docs.sh and removed Makefile for /docs. Flattened docs directory.
    
    Removed setup.py in favor of pyproject.toml and poetry build system.
    
    Removed LGTM and travis-ci code.
    coltonbh committed Apr 25, 2023
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Commits on Apr 27, 2023

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Commits on May 2, 2023

  1. Make sure extras is initialized as dict for Molecule (MolSSI#305)

    * Make sure extras is initialized as dict for Molecule
    
    * Apply reformatting with black
    awvwgk committed May 2, 2023
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Commits on May 17, 2023

  1. MolecularDescriptors class for AtomicResultProperties descriptors

    attribute
    dr-marsmm committed May 17, 2023
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  2. added stereochemistry to MolecularDescriptors

    dr-marsmm committed May 17, 2023
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  3. stereochemistry, aromaticity, ring_info and gasteiger charges in

    MolecularDescriptors
    dr-marsmm committed May 17, 2023
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  5. linted changes

    dr-marsmm committed May 17, 2023
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  6. Merge branch 'mol_descriptors' of https://github.com/dr-marsmm/QCElem…

    …ental into mol_descriptors
    dr-marsmm committed May 17, 2023
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