PSI4¶
简介¶
PSI4 provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. Several parts of the code feature shared-memory parallelization to run efficiently on multi-core machines (see Sec. Threading). An advanced parser written in Python allows the user input to have a very simple style for routine computations, but it can also automate very complex tasks with ease.
使用conda在集群上安装PSI4¶
可以使用以下命令在思源超算和闵行超算上安装psi4。
$ module load miniconda3
$ conda create -n p4env psi4 -c psi4
$ source activate p4env
$ pip install pytest==7.0.1
测试conda安装的PSI4¶
$ module load miniconda3
$ source activate p4env
$ psi4 --test
结果如下:
= 30 passed, 24 skipped, 3347 deselected, 2 xfailed, 31 warnings in 152.14s (0:02:32) =
最后更新:
2024 年 11 月 22 日