http://mcloud-doc.lonxun.com/wiki/ 2026-04-23T01:48:00+00:00 http://mcloud-doc.lonxun.com/wiki/ http://mcloud-doc.lonxun.com/wiki/_media/logo.png text/html 2024-08-01T10:07:45+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/mstation/pwmat/ase?rev=1722506865&do=diff ase 模块安装 相关 modules 65 ase_test 68 MLFF on_the_fly test 安装方法 参照: <http://www.pwmat.com/modulefiles/pwmat-resource/module-download7/pdf/on_the_fly_note.pdf> module load conda/3-2020.07 source /share/app/conda/conda3/etc/profile.d/conda.sh conda env list conda create -n ase python=3.8 conda activate ase which python which pip pip install ase import ase; # 查看 ase 安装的目录 ase.__file__ 下载并解压 on_the_fly_test.zip, 里面有 ase.tgz 解压 ase.tgz 替换掉上面安装的 ase… text/html 2024-04-23T02:40:08+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/mstation/pwmat/pwkit?rev=1713840008&do=diff pwkit 安装 github 地址 " pwkit_env.tar.gz 下载 intel版本：<https://www.jianguoyun.com/p/DfhQFx8Q_qS-CxifgfwEIAA>，提取码为 lxkt pwkit-2.0.tar.gz 下载 <https://github.com/LonxunQuantum/pwkit/archive/refs/tags/v2.0.tar.gz> " pwkit_20240423 下载 " pwkit_20240423.tgz 同时包含了 pwkit 和 pwkit_env 链接：<https://pan.baidu.com/s/1S8rX5qmeeTRW8Qmx_WtMzg?pwd=lxkt> 提取码：lxkt " pwkit_env 安装 " text/html 2024-08-19T08:40:57+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/mstation/pwmat/pwmlff?rev=1724056857&do=diff pwmlff编译环境和使用 pwmlff 加载编译环境 module load cuda/11.8 intel/2020 source /opt/rh/devtoolset-9/enable module load conda/3-2020.07 source /share/app/conda/conda3/etc/profile.d/conda.sh conda activate PWMLFF Lammps for PWMLFF 加载编译环境 text/html 2024-08-23T03:44:19+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/mstation/pwmat/pwmlffdemo?rev=1724384659&do=diff pwmlff 案例脚本 pwmlff 相关 [案例下载] modulefiles /data/mod/lammps4pwmlff/0.1.0 #%Module1.0 ## modules modulefile set prefix /data/app/Lammps_for_PWMLFF-0.1.0 module-whatis "Lammps_for_PWMLFF-0.1.0" module load intel/2020 prepend-path PATH $prefix/lammps_neigh_mlff_20230508/src text/html 2026-03-03T08:45:46+00:00 Anonymous (anonymous@undisclosed.example.com) http://mcloud-doc.lonxun.com/wiki/mstation/pwmat/pypwmat?rev=1772527546&do=diff pypwmat 2.0 模块安装 conda 环境下载 链接：<http://223.70.160.60:9999> 用户名：pwmat 密码: SimplyTheBest mkdir -p /${install_path}/miniconda3/envs/pypwmat tar zxf pypwmat_conda_env.tar.gz -C ${install_path}/miniconda3/envs/pypwmat mkdir -p /${install_path}/miniconda3/envs/phono3py tar zxf phono3py.tar.gz -C ${install_path}/miniconda3/envs/phono3py