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mwfn load_one #198
mwfn load_one #198
Commits on Aug 25, 2020
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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
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Commits on Aug 26, 2020
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Commits on Aug 27, 2020
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Commits on Aug 28, 2020
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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.
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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.
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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.
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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.
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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.
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Commits on Aug 29, 2020
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Remove redundant items from extra dictionary
Most of the items in the extra dictionary were already existing amon IOData attributes, so they were removed.
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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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