第一原理分子動力学プログラム STATE Senri Wiki

ASE installation †

In this page, platform specific installation of ASE is described.

ohtaka @ ISSP, The University of Tokyo †

Modules †

 1) oneapi_compiler/2023.0.0   2) oneapi_mkl/2023.0.0   3) oneapi_mpi/2023.0.0  

Installation †

I found that installation of ASE using pip (pip3) fails (it can be installed, but does not work properly). Therefore, I first create a virtual environment as follows:
In my case, I created a directory for ASE as

$ mkdir ASE

Change directory to ``ASE`` and create a virtual environment as

$ python3.8 -m venv ase_oneapi_2023.0.0

and activate it as

$ source ./ase_oneapi_2023.0.0/bin/activate

Then, upgrated ``pip`` and install necessary modules as

$ pip install -U pip
$ pip install numpy scipy ase cymem cython decorator mpi4py pytest

Type

$ pip list

and one may obtain the following result:

Package             Version
------------------- -------
ase                 3.22.1
contourpy           1.1.1
cycler              0.12.1
cymem               2.0.8
Cython              3.0.7
decorator           5.1.1
exceptiongroup      1.2.0
fonttools           4.47.0
importlib-resources 6.1.1
iniconfig           2.0.0
kiwisolver          1.4.5
matplotlib          3.7.4
mpi4py              3.1.5
numpy               1.24.4
packaging           23.2
pillow              10.2.0
pip                 23.3.2
pluggy              1.3.0
pyparsing           3.1.1
pytest              7.4.4
python-dateutil     2.8.2
scipy               1.10.1
setuptools          41.6.0
six                 1.16.0
tomli               2.0.1
zipp                3.17.0

(it may change depending on when one install ASE and other modules)

SQUID @ Cybermedia center, Osaka University †

TBD

smith @ Morikawa group, Osaka University †

TBD