vasp+vtst #build #x86 #vasp

readMe.md

50R5 Vasp.6.4.2+DFTD4+VTST+HDF5+FFTW+Wannier90+py4vasp+LIBMBD

1. vasp6.4.2 版本与 vtst 存在不兼容问题

2. nvhpc需要大于23.3

流程：除vasp那些主程序和依赖

用nvhpc的命令去编译ucx，再安装hwloc，最后再之前安装的所有环境定义好后

module load nvhpc/nvhpc-nompi/25.3
export OMPI_CC=$CC
export OMPI_CXX=$CXX
export OMPI_FC=$FC

env_create.sh

#!/bin/bash

CONDA_ENV_NAME=py4vasp_dev260114
ALL_PREFIX=
PY4VASP_GIT=https://github.com/vasp-dev/py4vasp.git
PY4VASP_GIT_BRANCH=0.9.0

source /data/apps/miniforge/25.3.0-3/etc/profile.d/conda.sh

conda create -n ${CONDA_ENV_NAME} python=3.10 cmake ninja fftw -c conda-forge -y
conda activate ${CONDA_ENV_NAME}

pip install uv


git clone --recursive -b ${PY4VASP_GIT_BRANCH} ${PY4VASP_GIT}
git clone --recursive https://github.com/mdtraj/mdtraj

# 构建py4vasp 和 mdtraj
export PIP_INDEX_URL=https://pypi.tuna.tsinghua.edu.cn/simple
cd py4vasp
uv pip install .
cd ..
cd mdtraj
uv pip install .

# 测试
python -c "import py4vasp; print(py4vasp.__version__)"