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mwfn load_one #198

Merged
merged 33 commits into from Mar 29, 2021
Merged

mwfn load_one #198

merged 33 commits into from Mar 29, 2021

Commits on Aug 25, 2020

  1. Add mwfn test files converted from fchk

    Test files include 0, 1 and 2 mwfn types. The original fchk
    were taken from iodata/test/data and converted with Multiwfn3.7
    leila-pujal authored and FarnazH committed Aug 25, 2020
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  3. added test_mwfn.py

    BradenDKelly authored and FarnazH committed Aug 25, 2020
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Commits on Aug 26, 2020

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  2. Fix pylint issues

    FarnazH committed Aug 26, 2020
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  4. Remove unused code

    tovrstra committed Aug 26, 2020
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Commits on Aug 27, 2020

  1. cleanup and formatting.

    BradenDKelly committed Aug 27, 2020
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Commits on Aug 28, 2020

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  8. Add mo_kind key to loaded MWFN data

    1. The check for Wfntype, to make sure that wavefunction type is of
       legitimate type, is moved to _load_helper_opener function, because
       the error message raised (in case Wfntype is not known), also shows
       the line number where parsing failed, so it is more helpful to add
       the check right after Wfntype is parsed.
    2. The 'mo_kind' value is added to the data dictionary, to avoid the
       need for checking Wfntype again.
    FarnazH committed Aug 28, 2020
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  9. Move or remove assert checks in mwfn load_one

    1. Checking data['Ncenter'] & data['atnums'] are moved to the functions
       which load them, because it is more helpful to raise the error where
       the information is read, as the error message also shows the line
       number causing error.
    2. Checking data['shell_types'], data['shell_contraction_degrees'], and
       data['shell_centers'] length are removed, because that would be true
       by construction.
    FarnazH committed Aug 28, 2020
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  10. Remove _load_helper_prims function

    This allows for better checking the title of the section being parsed,
    and makign sure primitive exponents & coefficients are correctly assigned.
    FarnazH committed Aug 28, 2020
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  11. Remove _build_obasis function

    Unlike other formats (like WFN), itt is pretty simple to build
    MolecularBasis from parsed MWFN data, so the _build_obasis func is
    removed. This makes the code more clear and easier to read.
    FarnazH committed Aug 28, 2020
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  13. Turn assert to raise in _load_helper_section func

    1) The raised message would be more informative that the assert error
    2) The `assert len(section) == nprim` is redundant, because the while
       loop gaurantees that it would have the same number of elements as
       nprim.
    FarnazH committed Aug 28, 2020
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Commits on Aug 29, 2020

  1. Remove redundant items from extra dictionary

    Most of the items in the extra dictionary were already existing amon
    IOData attributes, so they were removed.
    FarnazH committed Aug 29, 2020
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  2. Update docstrings & comments

    FarnazH committed Aug 29, 2020
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  3. Fix pylint literal-comparison

    FarnazH committed Aug 29, 2020
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Commits on Aug 31, 2020

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Commits on Sep 1, 2020

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Commits on Mar 21, 2021

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Commits on Mar 22, 2021

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Commits on Mar 29, 2021

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