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jjgoings / McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
BSD 3-Clause "New" or "Revised" License
78 stars 17 forks source link

Changes to PostSCF module - 1. ao2mo efficiency, FCI spin-adaption, CIS - bitstring #25

Closed pwborthwick closed 1 year ago

pwborthwick commented 1 year ago

Hi Josh, Sorry for delay. I'll issue this pull request then you can decide at your leisure whether you want to implement some or all of the updates. I've tested the changes locally and all is OK but I can't get nosetests to work on my machine - this is I think because I have a Python 2 still available (can't seem to get rid of it) and nosetests seems to be finding it rather than Python 3.

codecov[bot] commented 1 year ago

Codecov Report

Base: 95.61% // Head: 95.75% // Increases project coverage by +0.13% :tada:

Coverage data is based on head (6aa3e9e) compared to base (2f8b77d). Patch coverage: 96.80% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #25 +/- ## ========================================== + Coverage 95.61% 95.75% +0.13% ========================================== Files 35 37 +2 Lines 2211 2283 +72 ========================================== + Hits 2114 2186 +72 Misses 97 97 ``` | [Impacted Files](https://codecov.io/gh/jjgoings/McMurchie-Davidson/pull/25?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings) | Coverage Δ | | |---|---|---| | [mmd/postscf.py](https://codecov.io/gh/jjgoings/McMurchie-Davidson/pull/25?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings#diff-bW1kL3Bvc3RzY2YucHk=) | `96.76% <92.10%> (-0.21%)` | :arrow_down: | | [tests/test022.py](https://codecov.io/gh/jjgoings/McMurchie-Davidson/pull/25?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings#diff-dGVzdHMvdGVzdDAyMi5weQ==) | `100.00% <100.00%> (ø)` | | | [tests/test023.py](https://codecov.io/gh/jjgoings/McMurchie-Davidson/pull/25?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings#diff-dGVzdHMvdGVzdDAyMy5weQ==) | `100.00% <100.00%> (ø)` | | | [cython/grad.pyx](https://codecov.io/gh/jjgoings/McMurchie-Davidson/pull/25?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings#diff-Y3l0aG9uL2dyYWQucHl4) | `98.28% <0.00%> (+0.21%)` | :arrow_up: | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Joshua+Goings)

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jjgoings commented 1 year ago

Thanks! I think this mostly looks good but I'll see if I can fixup the testing

pwborthwick commented 1 year ago

I've fixed my issue with nosetests and all tests run sucessfully. (I forgot to add the tests to .readme). I should stress that mmd works fine as it is and I only did the pull request to resolve an issue with commented out code because you asked, so I quite understand if you want to leave things as they are. Peter

jjgoings commented 1 year ago

Thanks for this PR!