ASE calculator for LASP
Project description
lasp_ase
ASE calculator for LASP (http://www.lasphub.com)
Installation
环境配置
- Linux 环境。没有测试过 windows 环境，只要 lasp 二进制支持就可以。
- 安装 intel mpi 编译器 （lasp 运行需要），参考 intel oneapi 官网。
- 从 LASP 官网下载 lasp 可执行文件和相关的势函数 （需要许可）。
- 在 .bashrc 中配置
ASE_LASP_COMMAND = mpirun -np 4 lasp（根据自己的情况修改）。若是使用 pbs 脚本则可以在脚本中加入相应配置。
安装
使用 pip install -U lasp_ase
run example
cd example
bash run_ase.sh
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
lasp_ase-0.0.2.tar.gz
(3.4 kB
view details)
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file lasp_ase-0.0.2.tar.gz.
File metadata
- Download URL: lasp_ase-0.0.2.tar.gz
- Upload date:
- Size: 3.4 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.0.0 CPython/3.10.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
2291718408cb4396b389420232fca84ad3889ac069212bffffc3d1d33005bce0
|
|
| MD5 |
b5a53c8e07dd72d9f5dc8ecdb2d470fc
|
|
| BLAKE2b-256 |
ddf7b487753562a0292cde9359bffd641ddd53b755d44ce8a50641a702a88f72
|
File details
Details for the file lasp_ase-0.0.2-py3-none-any.whl.
File metadata
- Download URL: lasp_ase-0.0.2-py3-none-any.whl
- Upload date:
- Size: 3.6 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.0.0 CPython/3.10.12
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
01191181d2a9a1e8abb08963562d7b871e9de1a407210bd534412e4c02a73e81
|
|
| MD5 |
26a621f45dfe78d14c94e03691a8d31a
|
|
| BLAKE2b-256 |
a016da3dddd9e5cdec134d9dfbf6fe6644d8582cff2de162892fdcd375f69353
|
