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Added Jastrow group and reorganize data

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Anthony Scemama 2023-01-02 16:00:57 +01:00
parent 932e403ad2
commit 23b6c9008a
3 changed files with 967 additions and 843 deletions
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1
ChangeLog
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@ -19,6 +19,7 @@ CHANGES
- Added OCaml binding
- Added spin and energy in MOs
- Added CSF group
- Added Jastrow group
- Added Cholesky-decomposed two-electron integrals
- Added Cholesky-decomposed RDMs for Gammcor
- Added `trexio_flush` functionality

2
python/install_pytrexio.sh
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@ -73,7 +73,7 @@ python3 -m pip install dist/trexio-*.whl --force-reinstall
#python3 -m twine upload dist/trexio-*.tar.gz
# Cleaning
#rm -rf build dist trexio.egg-info
rm -rf build dist trexio.egg-info
# Additional information related to the installation of the TREXIO Python API

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trex.org
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