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) =