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Draft of CCLR for computing polarizability #70

Merged
merged 44 commits into from
May 3, 2024
Merged

Draft of CCLR for computing polarizability #70

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0ef328a
clean draft of asym linear resp
jattakumi Feb 23, 2024
a4318a7
Working to fix new CI problems.
lothian Mar 6, 2024
e605915
Change pip install.
lothian Mar 6, 2024
60ae95f
working
lothian Mar 6, 2024
8fa7522
trying a single test
lothian Mar 6, 2024
fb8316b
testing libomp
lothian Mar 6, 2024
b3263fd
Trying all tests.
lothian Mar 6, 2024
de2d9c7
Merge pull request #73 from lothian/ci_update_2
lothian Mar 6, 2024
f06543e
Added CPNO++ to local
Apr 8, 2024
b4232eb
Merge pull request #74 from JoseMadriaga/cPNOpp
JoseMadriaga Apr 11, 2024
4ad6b4a
Pull request comments resolved
jattakumi Apr 12, 2024
9ebf057
Fixed typos
jattakumi Apr 17, 2024
b5aa312
Mini conda version for CI
Ethanf1nk Apr 30, 2024
754fddf
actions/checkout version update
Ethanf1nk Apr 30, 2024
bd8a63b
Merge pull request #1 from Ethanf1nk/Fix-miniconda
Ethanf1nk Apr 30, 2024
838fb74
Merge pull request #76 from Ethanf1nk/main
lothian Apr 30, 2024
6e359fb
Missing terms for RT-CC3 with external perturbation
May 1, 2024
3615e22
Fixed errors after testing
May 1, 2024
67a7b5c
Resolved warnings for RT-CC3 test
zw0930 May 1, 2024
046da7d
Merge pull request #77 from zw0930/cc3-correct
lothian May 2, 2024
d306038
clean draft of asym linear resp
jattakumi Feb 23, 2024
95a3a02
Pull request comments resolved
jattakumi Apr 12, 2024
657e770
Fixed typos
jattakumi Apr 17, 2024
5e0d4c1
Merge branch 'CC_linresp_cleaner' of github.com:jattakumi/pycc into C…
jattakumi May 2, 2024
d04103d
Merged future changes
jattakumi May 2, 2024
cd10631
Merging changes
jattakumi May 2, 2024
08c056c
Merging changes
jattakumi May 2, 2024
108c781
Merging changes
jattakumi May 2, 2024
9b1ffa9
Adding some printing to the test case for additional error checking.
lothian May 3, 2024
0cb7b86
Limiting CI to test 36 for now.
lothian May 3, 2024
3619a34
Test 36 is fine, so adding all test back to workflow.
lothian May 3, 2024
1b6e9aa
Test 36 dies when running all tests. Trying just test 35 before it.
lothian May 3, 2024
2bd18a1
This time with the paths correct.
lothian May 3, 2024
cbb1af4
Test 36 dies when test 35 runs before it.
lothian May 3, 2024
c8636b0
Test 36 still runs correctly alone. Trying 37 after it.
lothian May 3, 2024
1a642d7
Trying test 2 in front of 36.
lothian May 3, 2024
a8806bc
Testing to see if 36 runs if I move it to the start of the test queue.
lothian May 3, 2024
0f86646
Returning test to 36 and running 35 ahead of it. Trying a psi4.core.c…
lothian May 3, 2024
221a748
clean made no difference. Trying to remove psi4.core.set_output_file…
lothian May 3, 2024
159a374
Frozen core gets turned on when another test runs before 36???
lothian May 3, 2024
f4b85d5
Fixed frozen core input change. Not clear why the option carried ove…
lothian May 3, 2024
9bbf3a6
Out of curiosity, I'm adding a psi4.core.clean_options to the start o…
lothian May 3, 2024
9474d37
clean_options worked
lothian May 3, 2024
e5a39e6
running all tests
lothian May 3, 2024
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