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Development #165

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@NicoRenaud NicoRenaud commented Nov 24, 2023 •
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Merge Development to main this includes:

@NicoRenaud
change name of tests
3eb6965
@NicoRenaud
remove unused var
e4b0a29
@NicoRenaud
made plot not autoload
d762715
@NicoRenaud
remove plot load from slaterjastrow
31fb635
@NicoRenaud
correct path to plot routine
0ba0d2e
@NicoRenaud
remove unused import of plot routine
01e230a
@NicoRenaud
fix import of plot data
148828f
@NicoRenaud
fixed batch energy
37e2afd
@NicoRenaud
remove sampler.walkers
14b702c
@NicoRenaud
use only nwalkers even in resampling and increase the numner of points
8a654aa
@NicoRenaud
print number sampking points
234284c
@NicoRenaud
fix issue with reweighting sampling points
6477409
@NicoRenaud
Merge pull request #135 from NLESC-JCER/lean_sampler
aae8d42 
Lean sampler
@NicoRenaud
batch single point
47acadc
@NicoRenaud
grey value
c739ba2
@NicoRenaud
added simple metropolis
0ef9ea6
@NicoRenaud
jastrow cobined term kernels as modulelist
7705e1a
@NicoRenaud
added energy plotter bin
9c1859d
@NicoRenaud
simplified combining jastrows
afa39b0
@NicoRenaud
added possiblity to have odd number of elec
b7db7e1
@NicoRenaud
fixed orb conf cas
67ad02f
@NicoRenaud
charge and spin info correct in plamms
307f857
@NicoRenaud
Merge pull request #136 from NLESC-JCER/spin
07f9aba 
added possiblity to have odd number of elec
@NicoRenaud
fix dump of tuple of torch tensors
eca7464
@NicoRenaud
added pints interface to samplers
4753081
@NicoRenaud
added metropolis hasting with assymetric proposal
7256d13
@NicoRenaud
added test for pints sampler
9c2cfc7
@NicoRenaud
added mh with assymetric distribution
7224608
@NicoRenaud
added pints to setup
f59ea34
@NicoRenaud
added test for mh
c1c42b8
NicoRenaud added 30 commits March 4, 2025 16:31
@NicoRenaud
merge dev into typehints
39a8287
@NicoRenaud
added log loss
5a6c9cd
@NicoRenaud
made log loss default
6dd312d
@NicoRenaud
Merge pull request #183 from NLESC-JCER/log_loss
d4d8c8d 
Log loss
@NicoRenaud
introduce symmetry
a76c86e
@NicoRenaud
new mo layer
228e7f3
@NicoRenaud
added selected configs
ec68656
@NicoRenaud
add mo_scf tpo gpu
dabe124
@NicoRenaud
refator
c6bd7d0
@NicoRenaud
added dinfh ymm
c8504de
@NicoRenaud
reize mo_modifier
e12ad97
@NicoRenaud
remove symmetry and ortho
05038a1
@NicoRenaud
added symmetry test
ae451f2
@NicoRenaud
fix mo_scf bug in orbital dep slaer jastrow wf
78accf9
@NicoRenaud
remove mo_scf from other files
118320a
@NicoRenaud
Merge pull request #185 from NLESC-JCER/symmetry
b8624a4 
Symmetry
@NicoRenaud
merge development into typehints
f1a8db7
@NicoRenaud
fix Loss import bug
b3c2c0b
@NicoRenaud
added force calculator
56a8e20
@NicoRenaud
added stable esimator
d98fc60
@NicoRenaud
force estimator
4b45997
@NicoRenaud
clip forces
fd02d6a
@NicoRenaud
fix clipping mask
c2f2c87
@NicoRenaud
sampling trj on gpu
61ffa9f
@NicoRenaud
clean up force calc
eb3598d
@NicoRenaud
Merge pull request #186 from NLESC-JCER/numerical_forces
d51050a 
Numerical forces
@NicoRenaud
fix ase
15702b6
@NicoRenaud
Merge branch 'development' into typehints
39da688
@NicoRenaud
typehints for force
79bbfa1
@NicoRenaud
Merge pull request #180 from NLESC-JCER/typehints
81a1aa3 
Typehints
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