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Development #165

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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 and others added 30 commits June 16, 2021 18:31
@NicoRenaud
change batching stragegy
64b3a61
@NicoRenaud
introduced logspace sampling
720791e
@NicoRenaud
fix solver bug
1347f7f
@NicoRenaud
made mpi4py optional
2e4326d
@NicoRenaud
fix mpi in Molecule
46dae49
@NicoRenaud
Merge pull request #122 from NLESC-JCER/mpi4py_optional
d1da291 
Mpi4py optional
@NicoRenaud
test
d6612bd
@NicoRenaud
added h5py
d3f9e30
@NicoRenaud
Update build.yml
3041149 
remove h5py and mpi4py from the conda install
@NicoRenaud
reverted mpi4py and h5py to conda
725580f
@NicoRenaud
Update setup.py
a632207
@NicoRenaud
Merge pull request #124 from NLESC-JCER/TestHvdCI
56910e0 
test
@matthijsdewit111
use fft to compute correlation coefficient
38a1dc3
@matthijsdewit111
use numpy instead of torch
315f4f1
@matthijsdewit111
added example, and both methods of calculating autocorrelation
7d8f538
@matthijsdewit111
fix computing correlation coefficient
4833b9e
@matthijsdewit111
small style changes
0e9ab60
@matthijsdewit111
found a way to use scipy after all!
9d6936a
@matthijsdewit111
Merge pull request #126 from NLESC-JCER/fft-corr-coef
73fabda 
FFT correlation coefficient
@NicoRenaud
Merge pull request #120 from NLESC-JCER/batching
158fb98 
change batching stragegy
@NicoRenaud
removed plams
27cfb3a
@NicoRenaud
Merge branch 'development' into logspace_sampling
339c8d7
@NicoRenaud
Merge pull request #121 from NLESC-JCER/logspace_sampling
b3c6468 
introduced logspace sampling
@NicoRenaud
replaced dataloader
fa85bc1
@NicoRenaud
dataset
82e11ce
@NicoRenaud
data loader in solver horovod
ec817cb
@NicoRenaud
pin memory
ee06a59
@NicoRenaud
fix resampling call in solver
64e0180
@NicoRenaud
clean files
f0515f7
@NicoRenaud
Merge pull request #128 from NLESC-JCER/data_loader
5c33cbd 
Replace torch DataLoader by a custom simple DataLoader
@NicoRenaud
added jupyter as dep
07e1442
@NicoRenaud
introduce default jastrow as elec-elec pade jastrow
fab56a9
@NicoRenaud
default jastrow
e3900c9
@NicoRenaud
fix build file
13ae24d
@NicoRenaud
updated rst in the doc
cc397de
@NicoRenaud
fix some docstrings
6ebdd88
@NicoRenaud
fix foc
7b9e026
@NicoRenaud
fix factorial2
a378c00
@NicoRenaud
added 3.9 python in CI
45f57ac
@NicoRenaud
froze scipy
c85c62b
@NicoRenaud
fix 2
53ff7e6
@NicoRenaud
Merge pull request #168 from NLESC-JCER/issue167
5c89bc7 
Issue167
@NicoRenaud
fux default jastrow on gpu
bc50100
@NicoRenaud
removed graph jastrow
46e191b
@NicoRenaud
removed graph jastrow test
44648fa
@NicoRenaud
Revert "removed graph jastrow test"
926a51e 
This reverts commit 44648fa.
@NicoRenaud
Revert "removed graph jastrow"
43f466b 
This reverts commit 46e191b.
@NicoRenaud
fix egnn
af66f83
@NicoRenaud
fix merge conflicts
f3fb795
@NicoRenaud
fix merg conflict
5ab8a08
@NicoRenaud
fix last conflict
dacd24c
@NicoRenaud
fx last comflic
1244a30
@NicoRenaud
remove graph jastrow
517dfce
@NicoRenaud
remove dgl deps
860fcdb
@NicoRenaud
remove graph
64fbff2
@NicoRenaud
fix test
f85f1f2
@NicoRenaud
restrict to 3.8
6b1149e
@NicoRenaud
coday fix
2c298ac
@NicoRenaud
coday fix
6dfa2a8
@NicoRenaud
Merge pull request #174 from NLESC-JCER/dev_update
6432d04 
Dev update
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@NicoRenaud @matthijsdewit111