TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2025-04-25 18:04:44 +02:00
Code Issues Projects Releases Wiki Activity

Added Jastrow group and reorganize data

Browse Source
This commit is contained in:
Anthony Scemama 2023-01-02 16:00:57 +01:00
parent 932e403ad2
commit 23b6c9008a
3 changed files with 967 additions and 843 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
ChangeLog
View File

@ -19,6 +19,7 @@ CHANGES
- Added OCaml binding - Added OCaml binding
- Added spin and energy in MOs - Added spin and energy in MOs
- Added CSF group - Added CSF group
- Added Jastrow group
- Added Cholesky-decomposed two-electron integrals - Added Cholesky-decomposed two-electron integrals
- Added Cholesky-decomposed RDMs for Gammcor - Added Cholesky-decomposed RDMs for Gammcor
- Added `trexio_flush` functionality - Added `trexio_flush` functionality

2
python/install_pytrexio.sh
View File

@ -73,7 +73,7 @@ python3 -m pip install dist/trexio-*.whl --force-reinstall
#python3 -m twine upload dist/trexio-*.tar.gz #python3 -m twine upload dist/trexio-*.tar.gz
# Cleaning # 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 # Additional information related to the installation of the TREXIO Python API

1807
trex.org
View File

File diff suppressed because it is too large Load Diff