Python-side Møller-Plesset

[maxscheurer]

ToDo

• [x] all MP equations py-side
• [x] heavy rebase on #71
• [x] caching functionality
• [x] remove set_t2
• [x] timer functionality
• [x] remove libadcc.LazyMp
• [x] merge mp.py and LazyMp.py once #71 is in
• [x] fix conda env issue
• [x] cache statistics OK
• [x] cleanup

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 1ac5442b7f0127faa43e03bbd283157fdb2615b1 into 3afd0bb9977c1c83ee178d6d3a5ef5b4117a582e - view on LGTM.com

new alerts:

• 1 for Unused import

[maxscheurer]

I think we should drop support for the set_t2 for now. It's not really essential and complicates the code imho...

[mfherbst]

Yes I agree. Feel free to remove it.

[lgtm-com[bot]]

This pull request fixes 1 alert when merging de66ae84b00d91979b336ed97362c91f124cb08d into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[maxscheurer]

60 lines net addition to move all the MP stuff equations py-side... 😄 I'm going to do the same with OneParticleOperator in a follow-up PR once I come up with a strategy how to pythonize it.

[mfherbst]

Not super critical since it's not blocking the path to remove adccore.

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 31e8593233b65ba874796c75cc510e1cca5bc4bc into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 3ff7fe8c070d690ecbfd1ac6a6f3713e3823fb40 into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 5ee0dc52442e2f149f1cbb5a78263c3b6e02d65d into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[maxscheurer]

Cache statistics:

Task: retrieve t2,td2, and mp2_diffdm from the cache (computing time is excluded), total time for 10000 repeats.

#
#-- water aug-cc-pvdz
#
nocc = 10   nvirt = 72
full   mp_cache       228.55 ms      53.43 ms =  -175.12 ms   -76.62%
full   cvs-mp_cache   300.25 ms      53.31 ms =  -246.94 ms   -82.24%

So the Python cache is actually faster than what we have in current master.

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 2e2d0bb6b4cf47f56de27d17272c5f301e9ff9db into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[lgtm-com[bot]]

This pull request fixes 1 alert when merging a6c37ca629da3ba3a99dd6bc8a290c37a486ecf4 into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 20df6d2b8be18d675bdf5355f9f4f674e26c4664 into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 48b2875186f7653a760b890d4efd7b66531b0ba5 into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import

[mfherbst]

If you're happy I would merge this once the CI is done.

[lgtm-com[bot]]

This pull request introduces 1 alert and fixes 1 when merging 14ffb9106512d7366b9f74cbbabd864c0e41fdbb into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

new alerts:

• 1 for Unreachable code

fixed alerts:

• 1 for Unused import

[maxscheurer]

Yes, I have squashed this to 4 commit, so you can just create a regular merge commit 👍

[lgtm-com[bot]]

This pull request introduces 1 alert and fixes 1 when merging 11a87116ad47cca4463a56b0c36274ae9207243c into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

new alerts:

• 1 for Unreachable code

fixed alerts:

• 1 for Unused import

[maxscheurer]

Thanks, LGTM! 👍

[lgtm-com[bot]]

This pull request fixes 1 alert when merging ca1eafc12130017657abe85dae77e46ba0c467ea into fc9b48e1f5e2ee8025600fb59c3894891b227710 - view on LGTM.com

fixed alerts:

• 1 for Unused import