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NicoRenaud wants to merge 184 commits intomasterNLESC-JCER/QMCTorch:masterfrom developmentNLESC-JCER/QMCTorch:developmentCopy head branch name to clipboard

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Commits

Commits on Jun 16, 2021

• change batching stragegy

  NicoRenaud

  committed
  64b3a61

Commits on Jun 17, 2021

• introduced logspace sampling

  NicoRenaud

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  720791e

• fix solver bug

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  1347f7f

• made mpi4py optional

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  2e4326d

Commits on Jun 18, 2021

• fix mpi in Molecule

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  46dae49

Commits on Jun 21, 2021

• Merge pull request #122 from NLESC-JCER/mpi4py_optional

  Show description for d1da291
  NicoRenaud

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  d1da291

Commits on Jun 23, 2021

• test

  NicoRenaud

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  d6612bd

• added h5py

  NicoRenaud

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  d3f9e30

• Update build.yml

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  NicoRenaud

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  3041149

• reverted mpi4py and h5py to conda

  NicoRenaud

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  725580f

• Update setup.py

  NicoRenaud

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  a632207

• Merge pull request #124 from NLESC-JCER/TestHvdCI

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  NicoRenaud

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  56910e0

Commits on Jun 24, 2021

• use fft to compute correlation coefficient

  matthijsdewit111

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  38a1dc3

• use numpy instead of torch

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  315f4f1

• added example, and both methods of calculating autocorrelation

  matthijsdewit111

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  7d8f538

• fix computing correlation coefficient

  matthijsdewit111

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  4833b9e

• small style changes

  matthijsdewit111

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  0e9ab60

• found a way to use scipy after all!

  matthijsdewit111

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Commits on Jul 2, 2021

• Merge pull request #126 from NLESC-JCER/fft-corr-coef

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  matthijsdewit111

  authored
  73fabda

Commits on Jul 5, 2021

• Merge pull request #120 from NLESC-JCER/batching

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  NicoRenaud

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  158fb98

• removed plams

  NicoRenaud

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  27cfb3a

• Merge branch 'development' into logspace_sampling

  NicoRenaud

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  339c8d7

• Merge pull request #121 from NLESC-JCER/logspace_sampling

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  NicoRenaud

  authored
  b3c6468

Commits on Jul 7, 2021

• replaced dataloader

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  fa85bc1

• dataset

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  82e11ce

• data loader in solver horovod

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  ec817cb

• pin memory

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  ee06a59

• fix resampling call in solver

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  64e0180

Commits on Jul 8, 2021

• clean files

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  f0515f7

• Merge pull request #128 from NLESC-JCER/data_loader

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  NicoRenaud

  authored
  5c33cbd

Commits on Jul 9, 2021

• install

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  c5dc1c2

• started jastrow graph

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  40ae671

Commits on Jul 12, 2021

• added graph

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  f8fd664

• added graph jastrow

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  9378f02

Commits on Jul 13, 2021

• LongTensor node data

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  c3af14f

• add mgcn locally to fix embedding

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  1cf8308

• bidirectional graph

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  d6d3e58

• added slater jastrow graph class

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  4a05e00

• refac jast

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  5a67abc

Commits on Jul 14, 2021

• added notebooks

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  ebb9867

Commits on Aug 17, 2021

• create new slater jastrow clas

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  f018000

• refactored tests

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  f66cbfe

• working the refactoring

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  f6c2666

• fix kinetic calcilation

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  0509b0a

• compare backflow

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  43f2aad

Commits on Aug 18, 2021

• fix test hvd

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  33e76fb

• fix sampler test

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  56f267e

• fix scf

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  59a4e75

• fix test utils

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  a1d8f6a

• fix jastrow test

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  ab9a6cb

• remove test jastrow orbital dependent

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  388289d

• init file in test folders

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  2bbbdca

• fix jastrow tst

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  60f8e7e

Commits on Aug 19, 2021

• bypass hvd test for now

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  0f5d859

• remove tables mendeleev

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  ed3a70d

• init of the elec-elec jastrpw

  NicoRenaud

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  e87be89

• refactor test solver

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  458513c

• remove ref to orb de jastrow

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  969eb65

• fix test wavefunction

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  e18491d

• remove test values

  NicoRenaud

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  f25d1a6

• change graph jastrow to take mol as arg

  NicoRenaud

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  b29a43d

• remove assert on expected energy in the base class

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  c05da7d

• updated example

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  236976d

• fix test graph

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  7cb1574

• change name of tests

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  3eb6965

Commits on Oct 5, 2021

• remove unused var

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  e4b0a29

• made plot not autoload

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  d762715

• remove plot load from slaterjastrow

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  31fb635

• correct path to plot routine

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  0ba0d2e

• remove unused import of plot routine

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  01e230a

Commits on Oct 7, 2021

• fix import of plot data

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  148828f

Commits on Oct 11, 2021

• fixed batch energy

  NicoRenaud

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  37e2afd

• remove sampler.walkers

  NicoRenaud

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  14b702c

• use only nwalkers even in resampling and increase the numner of points

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  8a654aa

• print number sampking points

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  234284c

Commits on Oct 14, 2021

• fix issue with reweighting sampling points

  NicoRenaud

  committed
  6477409

Commits on Oct 18, 2021

• Merge pull request #135 from NLESC-JCER/lean_sampler

  Show description for aae8d42
  NicoRenaud

  authored
  aae8d42

• batch single point

  NicoRenaud

  committed
  47acadc

• grey value

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  c739ba2

• added simple metropolis

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  0ef9ea6

Commits on Oct 19, 2021

• jastrow cobined term kernels as modulelist

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  7705e1a

Commits on Oct 20, 2021

• added energy plotter bin

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  9c1859d

• simplified combining jastrows

  NicoRenaud

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  afa39b0

• added possiblity to have odd number of elec

  NicoRenaud

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  b7db7e1

• fixed orb conf cas

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  67ad02f

Commits on Oct 21, 2021

• charge and spin info correct in plamms

  NicoRenaud

  committed
  307f857

• Merge pull request #136 from NLESC-JCER/spin

  Show description for 07f9aba
  NicoRenaud

  authored
  07f9aba

• fix dump of tuple of torch tensors

  NicoRenaud

  committed
  eca7464

• added pints interface to samplers

  NicoRenaud

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  4753081

Commits on Oct 26, 2021

• added metropolis hasting with assymetric proposal

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  7256d13

Commits on Oct 27, 2021

• added test for pints sampler

  NicoRenaud

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  9c2cfc7

• added mh with assymetric distribution

  NicoRenaud

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  7224608

• added pints to setup

  NicoRenaud

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  f59ea34

• added test for mh

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  c1c42b8

Commits on Oct 29, 2021

• clean up

  NicoRenaud

  committed
  238c02e

Commits on Mar 11, 2022

• Merge pull request #134 from NLESC-JCER/unify_slaterjastrow

  Show description for 4e35c32
  NicoRenaud

  authored
  4e35c32

Commits on Mar 14, 2022

• fix import issue

  NicoRenaud

  committed
  91958c1

Commits on Nov 24, 2023

• fix some conflicts

  NicoRenaud

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  6505080

• fix typos

  NicoRenaud

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  39093c8

• fix path and module

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  64caa35

Commits on Nov 25, 2023

• Repalced SolverSalterJastrow by Solver

  NicoRenaud

  authored
  2fd6155

Commits on Nov 27, 2023

• fix argument of SJ with orbital dependent Jastrow

  NicoRenaud

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  8f41762

• fix call to jastrow kernel

  NicoRenaud

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  aa3b495

Commits on Nov 28, 2023

• fix arg

  NicoRenaud

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  fd5703f

• reformat black

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  fef6564

• Revert "reformat black"

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  NicoRenaud

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  021b52f

• black only src

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  725a51f

• removed trash wf

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  7581cf4

• removed unused import

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  d54d958

• critical error

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  0fe3590

• unused import in test

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  9784ea1

• gradient no backflow

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  9ab7ae8

• Revert "removed unused import"

  Show description for 218424f
  NicoRenaud

  committed
  218424f

Commits on Nov 29, 2023

• add charge and spin to adf

  NicoRenaud

  committed
  87ca460

• fix test gradients no backflow

  NicoRenaud

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  2a0af70

• fix callable jastrow args

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  eca0db0

• reverted gradient no backflow

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  95fd44e

• pylint unused module in baseimport

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  86f66d6

• fix coday

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  3424c69

• black formatting

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  903c148

• black formatting

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  committed
  6085953

• fix mcgn test

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  committed
  4c2a354

• fix ao callable args

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  a32e7e2

• fix metropolis

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  committed
  d5bc69e

• remove backlfow from generic jastrow test

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  eea0091

• coday fix

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  51798b6

• codacy fix

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  2905be8

• codacy fix

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  69dd17e

• exception in hdf5,py

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  bfa8894

• black src

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  8039185

• black test

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  a799420

• Merge pull request #166 from NLESC-JCER/dev_black

  Show description for c8a04ac
  NicoRenaud

  authored
  c8a04ac

• black badge + example fix

  NicoRenaud

  committed
  4ac815b

Commits on Nov 30, 2023

• fix jastrow and backflow tutorials

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  committed
  7c31752

• add combine jastrow example

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  committed
  271cd33

• add test for orbital dependent jastrow

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  committed
  5a06f7a

• default value for numorb for orbital dependent backflow

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  b92f19f

• nmo through calc

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  7bb2a3a

• fix nmo via basis

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  f556604

• nmo

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  c02b22e

• test jastrow orb dependent skip a few

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  committed
  0a08ee0

• removed charge/spin from adf calculator

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  327e07e

Commits on Dec 1, 2023

• clear up notenooks

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  2f4c361

Commits on Dec 4, 2023

• clean notebooks

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  ece4225

• added doc on gh action

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  5c0ae26

• added pandoc install

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  4446122

• add conda path

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  64d48ea

• try without sphinx-action

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  43bb0f7

• coverage

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  175c4c7

• fix yaml

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  66f22ab

• revert to sphinx-action

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  21fa673

Commits on Dec 5, 2023

• execute notebooks

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  37bc31a

• removed h2 traj

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  4579c48

• chagne nbexecute to never

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  9b601d1

• added jupyter as dep

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  07e1442

• introduce default jastrow as elec-elec pade jastrow

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  fab56a9

• default jastrow

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  e3900c9

• fix build file

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  13ae24d

• updated rst in the doc

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  cc397de

• fix some docstrings

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  6ebdd88

• fix foc

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  7b9e026

Commits on Dec 9, 2023

• fix factorial2

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  committed
  a378c00

• added 3.9 python in CI

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  45f57ac

• froze scipy

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  c85c62b

• fix 2

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  committed
  53ff7e6

Commits on Dec 11, 2023

• Merge pull request #168 from NLESC-JCER/issue167

  Show description for 5c89bc7
  NicoRenaud

  authored
  5c89bc7

• fux default jastrow on gpu

  NicoRenaud

  committed
  bc50100

Commits on Dec 12, 2023

• removed graph jastrow

  NicoRenaud

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  46e191b

• removed graph jastrow test

  NicoRenaud

  committed
  44648fa

• Revert "removed graph jastrow test"

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  NicoRenaud

  committed
  926a51e

• Revert "removed graph jastrow"

  Show description for 43f466b
  NicoRenaud

  committed
  43f466b

Commits on Dec 4, 2024

• fix egnn

  NicoRenaud

  committed
  af66f83

Commits on Dec 20, 2024

• fix merge conflicts

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  f3fb795

• fix merg conflict

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  5ab8a08

• fix last conflict

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  dacd24c

• fx last comflic

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  1244a30

• remove graph jastrow

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  517dfce

• remove dgl deps

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  860fcdb

• remove graph

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  64fbff2

• fix test

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  f85f1f2

• restrict to 3.8

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  6b1149e

• coday fix

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  2c298ac

• coday fix

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  committed
  6dfa2a8

• Merge pull request #174 from NLESC-JCER/dev_update

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  NicoRenaud

  authored
  6432d04