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lcmd-epfl
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Q-stack
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
MIT License
13
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5
forks
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Fix deprecations/errors for `numpy >=2.0.0`
#74
YAY-C
opened
3 days ago
0
make clarifications in README
#73
liam-o-marsh
opened
3 days ago
0
small-fixes
#72
YAY-C
opened
5 days ago
1
SPAHM(b) generation
#71
jvschleicher
opened
1 week ago
0
Installation problem #2
#70
jvschleicher
closed
1 day ago
1
Installation problem #1
#69
jvschleicher
closed
1 day ago
1
regression submodule: re-organise and re-name local kernels
#68
liam-o-marsh
opened
2 weeks ago
0
fix the workflow file
#67
briling
opened
2 weeks ago
0
local kernels
#66
briling
opened
2 weeks ago
3
Yuri found a bug in slatm which I can't reproduce yet
#65
briling
closed
2 weeks ago
0
more things to do with packaging
#64
liam-o-marsh
closed
2 weeks ago
16
Fix input repr comparison in global kernels #61
#63
briling
closed
3 weeks ago
1
global kernels
#62
briling
opened
3 weeks ago
0
test break after 28a16ce
#61
briling
closed
3 weeks ago
3
spahm + field
#60
briling
opened
3 weeks ago
0
loop over kernels in hyperparameters search
#59
briling
opened
3 weeks ago
0
Add dori
#58
briling
closed
2 weeks ago
1
Cross validated results
#57
briling
closed
4 weeks ago
0
modernise packaging, and better manage optional depencencies
#56
liam-o-marsh
closed
3 weeks ago
26
update imports
#55
YAY-C
closed
1 month ago
0
regroup various metrics in a single script (predictions performance evaluation)
#54
YAY-C
opened
1 month ago
0
cross validated results
#53
YAY-C
closed
4 weeks ago
6
Add orca gbw
#52
briling
opened
1 month ago
1
add DORI
#51
briling
closed
1 day ago
1
Update spahm-b
#50
YAY-C
closed
3 weeks ago
2
Fix #48 add ecp arguments to main function and cli parser
#49
YAY-C
closed
1 month ago
3
Add ecp arguments to main() function and CLI parser
#48
YAY-C
closed
1 month ago
2
update_spahm-b
#47
YAY-C
closed
3 weeks ago
2
Fix #45 Update rho utils
#46
YAY-C
closed
1 month ago
0
update_rho_utils
#45
YAY-C
closed
1 month ago
0
outter electron mode (spahm(a,b))
#44
YAY-C
opened
1 month ago
0
Fix 2185097: remove core electrons for an element only once (issue #42)
#43
briling
closed
2 months ago
0
Assertion Error using LB-guess with ECP
#42
YAY-C
closed
2 months ago
4
Fix scipy dependency
#41
YAY-C
closed
3 weeks ago
2
Apply alpha-beta merging within function (spahm-b)
#40
YAY-C
closed
3 weeks ago
1
Implemented atomic representation for a single element type and valence electron only representation
#39
YAY-C
closed
1 month ago
9
Fix elements order
#38
YAY-C
closed
2 months ago
5
Fix element type ordering for SPAHM-a
#37
YAY-C
closed
2 months ago
0
Fix a typo that could mess up spin/charge for open-shell neutral systems
#36
briling
closed
2 months ago
0
Sad fix
#35
YAY-C
closed
2 months ago
0
Ecp spahm
#34
briling
closed
2 months ago
0
Loading molecules for spahm
#33
briling
closed
2 months ago
4
Fix SAD-guess representation for open-shell systems
#32
YAY-C
closed
2 months ago
3
Fix PySCF dependency for newest version
#31
YAY-C
closed
3 weeks ago
1
Improve install
#30
briling
closed
2 months ago
0
Remove sklearn dependency
#29
briling
closed
2 weeks ago
2
Rename math to mathutils (issue #23)
#28
briling
closed
2 months ago
0
We should fix elementwise comparison everywhere
#27
briling
closed
3 weeks ago
1
Fix charge and splin CLI for SPAHM(b) (issue #22)
#26
briling
closed
2 months ago
0
Check if there is enough AOs to fit the electrons
#25
briling
closed
2 months ago
0
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