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Gaspard Jankowiak 4143cae72f add README
2024-02-26 13:27:16 +01:00
n2v.patched import 2024-02-26 10:44:51 +01:00
install_libxc.sh add script to install libxc 2024-02-26 12:18:19 +01:00
patch_n2v.sh make patch_n2v guess paths 2024-02-26 13:25:43 +01:00
README.md add README 2024-02-26 13:27:16 +01:00
start.py import 2024-02-26 10:44:51 +01:00
zmp_xc.py import 2024-02-26 10:44:51 +01:00

README.md

Installation

Install n2v

conda create -n dft
conda activate dft
conda install -c psi4 psi4
pip install ntov

Patch n2v

bash python_n2v.sh

Install libxc

bash install_libxc.sh