Turn all numedtuples into attrs classes #214
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Fixes theochem#201 Related to theochem#138 and theochem#157 (which were earlier attempts) This PR includes: - Attribute validation (to large extent, not every detail) - attrutil module to facilitate validation of array attributes - Documentation of how attrs is used in IOData - Bug fix in CP2K loader, related to theochem/gbasis#78 - Minor fixes elsewhere to satisfy attribute validators
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The previous two related PRs contain many outdated and redundant comments, which is the reason for making a ne PR. This is the cleaned-up version, which should be easier to review. |
Codecov Report
@@ Coverage Diff @@
## master #214 +/- ##
==========================================
+ Coverage 95.56% 95.65% +0.09%
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Files 61 63 +2
Lines 6605 6743 +138
Branches 847 865 +18
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+ Hits 6312 6450 +138
Misses 136 136
Partials 157 157
Continue to review full report at Codecov.
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evohringer
previously approved these changes
Sep 3, 2020
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Several people have already reviewed this (including in former PRs), so I'm going to merge this. |
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Fixes #201
Related to #138 and #157 (which were earlier attempts)
This PR includes: