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Development #165

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Development #165

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Commits on Jun 16, 2021

  1. change batching stragegy

    @NicoRenaud
    NicoRenaud committed Jun 16, 2021
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Commits on Jun 17, 2021

  1. introduced logspace sampling

    @NicoRenaud
    NicoRenaud committed Jun 17, 2021
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  2. fix solver bug

    @NicoRenaud
    NicoRenaud committed Jun 17, 2021
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  3. made mpi4py optional

    @NicoRenaud
    NicoRenaud committed Jun 17, 2021
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Commits on Jun 18, 2021

  1. fix mpi in Molecule

    @NicoRenaud
    NicoRenaud committed Jun 18, 2021
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Commits on Jun 21, 2021

  1. Merge pull request #122 from NLESC-JCER/mpi4py_optional 

    Mpi4py optional
    @NicoRenaud
    NicoRenaud authored Jun 21, 2021
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Commits on Jun 23, 2021

  1. test

    @NicoRenaud
    NicoRenaud authored Jun 23, 2021
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  2. added h5py

    @NicoRenaud
    NicoRenaud authored Jun 23, 2021
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  3. Update build.yml 

    remove h5py and mpi4py from the conda install
    @NicoRenaud
    NicoRenaud authored Jun 23, 2021
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  4. reverted mpi4py and h5py to conda

    @NicoRenaud
    NicoRenaud authored Jun 23, 2021
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  5. Update setup.py

    @NicoRenaud
    NicoRenaud authored Jun 23, 2021
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  6. Merge pull request #124 from NLESC-JCER/TestHvdCI 

    test
    @NicoRenaud
    NicoRenaud authored Jun 23, 2021
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Commits on Jun 24, 2021

  1. use fft to compute correlation coefficient

    @matthijsdewit111
    matthijsdewit111 committed Jun 24, 2021
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  2. use numpy instead of torch

    @matthijsdewit111
    matthijsdewit111 committed Jun 24, 2021
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  3. added example, and both methods of calculating autocorrelation

    @matthijsdewit111
    matthijsdewit111 committed Jun 24, 2021
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  4. fix computing correlation coefficient

    @matthijsdewit111
    matthijsdewit111 committed Jun 24, 2021
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  5. small style changes

    @matthijsdewit111
    matthijsdewit111 committed Jun 24, 2021
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  6. found a way to use scipy after all!

    @matthijsdewit111
    matthijsdewit111 committed Jun 24, 2021
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Commits on Jul 2, 2021

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

    FFT correlation coefficient
    @matthijsdewit111
    matthijsdewit111 authored Jul 2, 2021
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Commits on Jul 5, 2021

  1. Merge pull request #120 from NLESC-JCER/batching 

    change batching stragegy
    @NicoRenaud
    NicoRenaud authored Jul 5, 2021
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  2. removed plams

    @NicoRenaud
    NicoRenaud committed Jul 5, 2021
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  3. Merge branch 'development' into logspace_sampling

    @NicoRenaud
    NicoRenaud committed Jul 5, 2021
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  4. Merge pull request #121 from NLESC-JCER/logspace_sampling 

    introduced logspace sampling
    @NicoRenaud
    NicoRenaud authored Jul 5, 2021
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Commits on Jul 7, 2021

  1. replaced dataloader

    @NicoRenaud
    NicoRenaud committed Jul 7, 2021
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  2. dataset

    @NicoRenaud
    NicoRenaud committed Jul 7, 2021
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  3. data loader in solver horovod

    @NicoRenaud
    NicoRenaud committed Jul 7, 2021
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  4. pin memory

    @NicoRenaud
    NicoRenaud committed Jul 7, 2021
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  5. fix resampling call in solver

    @NicoRenaud
    NicoRenaud committed Jul 7, 2021
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Commits on Jul 8, 2021

  1. clean files

    @NicoRenaud
    NicoRenaud committed Jul 8, 2021
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  2. Merge pull request #128 from NLESC-JCER/data_loader 

    Replace torch DataLoader by a custom simple DataLoader
    @NicoRenaud
    NicoRenaud authored Jul 8, 2021
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Commits on Jul 9, 2021

  1. install

    @NicoRenaud
    NicoRenaud committed Jul 9, 2021
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  2. started jastrow graph

    @NicoRenaud
    NicoRenaud committed Jul 9, 2021
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Commits on Jul 12, 2021

  1. added graph

    @NicoRenaud
    NicoRenaud committed Jul 12, 2021
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  2. added graph jastrow

    @NicoRenaud
    NicoRenaud committed Jul 12, 2021
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Commits on Jul 13, 2021

  1. LongTensor node data

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  2. add mgcn locally to fix embedding

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  3. bidirectional graph

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  4. added slater jastrow graph class

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  5. refac jast

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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Commits on Jul 14, 2021

  1. added notebooks

    @NicoRenaud
    NicoRenaud committed Jul 14, 2021
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Commits on Aug 17, 2021

  1. create new slater jastrow clas

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  2. refactored tests

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  3. working the refactoring

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  4. fix kinetic calcilation

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  5. compare backflow

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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Commits on Aug 18, 2021

  1. fix test hvd

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  2. fix sampler test

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  3. fix scf

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  4. fix test utils

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  5. fix jastrow test

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  6. remove test jastrow orbital dependent

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  7. init file in test folders

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  8. fix jastrow tst

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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Commits on Aug 19, 2021

  1. bypass hvd test for now

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  2. remove tables mendeleev

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  3. init of the elec-elec jastrpw

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  4. refactor test solver

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  5. remove ref to orb de jastrow

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  6. fix test wavefunction

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  7. remove test values

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  8. change graph jastrow to take mol as arg

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  9. remove assert on expected energy in the base class

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  10. updated example

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  11. fix test graph

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  12. change name of tests

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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Commits on Oct 5, 2021

  1. remove unused var

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  2. made plot not autoload

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  3. remove plot load from slaterjastrow

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  4. correct path to plot routine

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  5. remove unused import of plot routine

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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Commits on Oct 7, 2021

  1. fix import of plot data

    @NicoRenaud
    NicoRenaud committed Oct 7, 2021
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Commits on Oct 11, 2021

  1. fixed batch energy

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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  2. remove sampler.walkers

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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  3. use only nwalkers even in resampling and increase the numner of points

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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  4. print number sampking points

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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Commits on Oct 14, 2021

  1. fix issue with reweighting sampling points

    @NicoRenaud
    NicoRenaud committed Oct 14, 2021
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Commits on Oct 18, 2021

  1. Merge pull request #135 from NLESC-JCER/lean_sampler 

    Lean sampler
    @NicoRenaud
    NicoRenaud authored Oct 18, 2021
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  2. batch single point

    @NicoRenaud
    NicoRenaud committed Oct 18, 2021
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  3. grey value

    @NicoRenaud
    NicoRenaud committed Oct 18, 2021
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  4. added simple metropolis

    @NicoRenaud
    NicoRenaud committed Oct 18, 2021
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Commits on Oct 19, 2021

  1. jastrow cobined term kernels as modulelist

    @NicoRenaud
    NicoRenaud committed Oct 19, 2021
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Commits on Oct 20, 2021

  1. added energy plotter bin

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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  2. simplified combining jastrows

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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  3. added possiblity to have odd number of elec

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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  4. fixed orb conf cas

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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Commits on Oct 21, 2021

  1. charge and spin info correct in plamms

    @NicoRenaud
    NicoRenaud committed Oct 21, 2021
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  2. Merge pull request #136 from NLESC-JCER/spin 

    added possiblity to have odd number of elec
    @NicoRenaud
    NicoRenaud authored Oct 21, 2021
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  3. fix dump of tuple of torch tensors

    @NicoRenaud
    NicoRenaud committed Oct 21, 2021
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  4. added pints interface to samplers

    @NicoRenaud
    NicoRenaud committed Oct 21, 2021
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Commits on Oct 26, 2021

  1. added metropolis hasting with assymetric proposal

    @NicoRenaud
    NicoRenaud committed Oct 26, 2021
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Commits on Oct 27, 2021

  1. added test for pints sampler

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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  2. added mh with assymetric distribution

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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  3. added pints to setup

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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  4. added test for mh

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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Commits on Oct 29, 2021

  1. clean up

    @NicoRenaud
    NicoRenaud committed Oct 29, 2021
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Commits on Mar 11, 2022

  1. Merge pull request #134 from NLESC-JCER/unify_slaterjastrow 

    Unify slaterjastrow
    @NicoRenaud
    NicoRenaud authored Mar 11, 2022
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Commits on Mar 14, 2022

  1. fix import issue

    @NicoRenaud
    NicoRenaud committed Mar 14, 2022
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Commits on Nov 24, 2023

  1. fix some conflicts

    @NicoRenaud
    NicoRenaud committed Nov 24, 2023
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  2. fix typos

    @NicoRenaud
    NicoRenaud committed Nov 24, 2023
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  3. fix path and module

    @NicoRenaud
    NicoRenaud committed Nov 24, 2023
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Commits on Nov 25, 2023

  1. Repalced SolverSalterJastrow by Solver

    @NicoRenaud
    NicoRenaud authored Nov 25, 2023
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Commits on Nov 27, 2023

  1. fix argument of SJ with orbital dependent Jastrow

    @NicoRenaud
    NicoRenaud committed Nov 27, 2023
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  2. fix call to jastrow kernel

    @NicoRenaud
    NicoRenaud committed Nov 27, 2023
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Commits on Nov 28, 2023

  1. fix arg

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  2. reformat black

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  3. Revert "reformat black" 

    This reverts commit fef6564.
    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  4. black only src

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  5. removed trash wf

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  6. removed unused import

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  7. critical error

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  8. unused import in test

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  9. gradient no backflow

    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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  10. Revert "removed unused import" 

    This reverts commit d54d958.
    @NicoRenaud
    NicoRenaud committed Nov 28, 2023
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Commits on Nov 29, 2023

  1. add charge and spin to adf

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  2. fix test gradients no backflow

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  3. fix callable jastrow args

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  4. reverted gradient no backflow

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  5. pylint unused module in baseimport

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  6. fix coday

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  7. black formatting

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  8. black formatting

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  9. fix mcgn test

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  10. fix ao callable args

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  11. fix metropolis

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    NicoRenaud committed Nov 29, 2023
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  12. remove backlfow from generic jastrow test

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  13. coday fix

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  14. codacy fix

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  15. codacy fix

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  16. exception in hdf5,py

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  17. black src

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  18. black test

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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  19. Merge pull request #166 from NLESC-JCER/dev_black 

    reformat black
    @NicoRenaud
    NicoRenaud authored Nov 29, 2023
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  20. black badge + example fix

    @NicoRenaud
    NicoRenaud committed Nov 29, 2023
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Commits on Nov 30, 2023

  1. fix jastrow and backflow tutorials

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  2. add combine jastrow example

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  3. add test for orbital dependent jastrow

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  4. default value for numorb for orbital dependent backflow

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    NicoRenaud committed Nov 30, 2023
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  5. nmo through calc

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  6. fix nmo via basis

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  7. nmo

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  8. test jastrow orb dependent skip a few

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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  9. removed charge/spin from adf calculator

    @NicoRenaud
    NicoRenaud committed Nov 30, 2023
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Commits on Dec 1, 2023

  1. clear up notenooks

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    NicoRenaud committed Dec 1, 2023
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Commits on Dec 4, 2023

  1. clean notebooks

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    NicoRenaud committed Dec 4, 2023
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  2. added doc on gh action

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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  3. added pandoc install

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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  4. add conda path

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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  5. try without sphinx-action

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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  6. coverage

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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  7. fix yaml

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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  8. revert to sphinx-action

    @NicoRenaud
    NicoRenaud committed Dec 4, 2023
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Commits on Dec 5, 2023

  1. execute notebooks

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  2. removed h2 traj

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  3. chagne nbexecute to never

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  4. added jupyter as dep

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  5. introduce default jastrow as elec-elec pade jastrow

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  6. default jastrow

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  7. fix build file

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  8. updated rst in the doc

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  9. fix some docstrings

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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  10. fix foc

    @NicoRenaud
    NicoRenaud committed Dec 5, 2023
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Commits on Dec 9, 2023

  1. fix factorial2

    @NicoRenaud
    NicoRenaud committed Dec 9, 2023
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  2. added 3.9 python in CI

    @NicoRenaud
    NicoRenaud committed Dec 9, 2023
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  3. froze scipy

    @NicoRenaud
    NicoRenaud committed Dec 9, 2023
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  4. fix 2

    @NicoRenaud
    NicoRenaud committed Dec 9, 2023
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Commits on Dec 11, 2023

  1. Merge pull request #168 from NLESC-JCER/issue167 

    Issue167
    @NicoRenaud
    NicoRenaud authored Dec 11, 2023
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  2. fux default jastrow on gpu

    @NicoRenaud
    NicoRenaud committed Dec 11, 2023
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Commits on Dec 12, 2023

  1. removed graph jastrow

    @NicoRenaud
    NicoRenaud committed Dec 12, 2023
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  2. removed graph jastrow test

    @NicoRenaud
    NicoRenaud committed Dec 12, 2023
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  3. Revert "removed graph jastrow test" 

    This reverts commit 44648fa.
    @NicoRenaud
    NicoRenaud committed Dec 12, 2023
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  4. Revert "removed graph jastrow" 

    This reverts commit 46e191b.
    @NicoRenaud
    NicoRenaud committed Dec 12, 2023
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