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Local spahm #21

Merged
merged 106 commits into from
Apr 12, 2024
Merged

Local spahm #21

merged 106 commits into from
Apr 12, 2024

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YAY-C
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@YAY-C YAY-C commented Apr 12, 2024

includes:

  • scripts to generate local version of SPAHM (atom and bond)
  • test units for both representations

briling and others added 30 commits December 21, 2022 17:38
@briling
[spahm-rho] code
1bd3c96
@briling
[spahm-rho] rename basis
f3f1fd6
@briling
[spahm-rho] split by molecules
914b610
@briling
[spahm-rho] custom basis directory
e581dc7
@briling
[spahm-rho] use only fns with m=0
4b8f736
@briling
[spahm-rho] save and load guesses
8f6b3a9
@briling
[spahm-rho] FIX remove extra zeros
69dee71
@briling
[spahm-rho] split elements script
0baea0b
@briling
[spahm-rho] use qstack
9e4bc38
@briling
[spahm-rho] Rearrange files
41fcbf3
@briling
[spahm-rho] use qstack
ccccaf6
@briling
[spahm-rho] Cleanup
156eb0c
@briling
[spahm-rho] Yannick's code
1554bb3
@briling
[spahm-rho] Remove unused code
f1a4e2c
@briling
[spahm-rho] Remove duplicate code
b561aa6
@briling
[spahm-rho] More refactoring
dec6d38
@briling
[spahm-rho] Initial commit
4d28689
@briling
[spahm-rho] Short and long Lowdin models
b77e3b5
@briling
[spahm-rho] Fix a bug in the Lowdin
ca5ee56
@briling
[spahm-rho] Refactoring
ff74393
@briling
[spahm-rho] Add more models
d3393ca
@briling
[spahm-rho] Change the merging script
f1dd82d
@briling
[spahm-rho] Check rotational invariance for A
bad1aa7
@briling
[spahm-rho] fixup 134c947
b9a7a91
@briling
[spahm-rho] Add open-shell mod
95dd42a
@briling
[spahm-rho] printlevel
b5272f4
@briling
[spahm-rho] dmbb in a separate module
38f5393
@briling
[spahm-rho] fixup
79e7ef4
@briling
[spahm-rho] use b99f375 for dmba
174c00a
@briling
[spahm-rho] fixup 2341d30
fc112fd
briling and others added 28 commits February 16, 2023 00:46
@briling
Merge branch 'master' into local-spahm
f5d5dc6
@YAY-C
created function wrapper with parrallelization
375c933
@YAY-C
Merge branch 'local-spahm' of github.com:lcmd-epfl/Q-stack into local…
fee4412 
…-spahm
@YAY-C
fixed loading of the pair-file
9687da1
@YAY-C
added representation converter (bond and atom) for import
2a8519a
@briling
Update repr for one bond
4f3872d
@briling
Default filename for bond representation
2a2ac9c
@YAY-C
fixed spin parameter for open-shell like treatment
4990c23
@YAY-C
added units parameter (Bohr or Ansgtrom)
c9e53ac
@YAY-C
align atom-types options added for local rep
b9a2829
@YAY-C
created loading function for lists and single file based approaches
41f3c49
@YAY-C
merged units parameter with remote
d9f2fcf
@YAY-C
fixed array shape when importing non-local reps
ddf99af
@YAY-C
fixed spin-argument condifition and added parifile argument
ea6b180
@briling
add init
654ed83
@briling
add C std to setup.py
0ac8287
@briling
Merge pull request #12 from briling/fix-import
3a2d5c3 
Fix import and installation problems
@briling
Don't load unused bases @ bond for one
558da6b
@briling
Fix installation?
72919a4
@briling
Fix installation
6bb8c6c
@briling
Merge branch 'master' into local-spahm
b97342b
@briling
Improve help
fd1192c
@briling
Make a get_repr() function and fix a bug with the xc argument
3e0ec77
@briling
Fix spahm-b for selected bonds
ee99262
@YAY-C
Merge branch 'master' into local-spahm
01798cf
@YAY-C
added test for spahm-b (water)
77860d1
@YAY-C
revert to previous decorator and created new one with returned time-v…
cb92399 
…alues
@YAY-C
cleanup
c052b48
@briling briling merged commit 44da03f into master Apr 12, 2024
2 checks passed
@briling briling deleted the local-spahm branch April 12, 2024 15:05
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2 participants
@YAY-C @briling