第一原理分子動力学プログラム STATE Senri Wiki

• 追加された行はこの色です。
• 削除された行はこの色です。
• ASE_tutorial_jp/install_en へ行く。
• ASE_tutorial_jp/install_en の差分を削除

#author("2024-05-03T14:40:20+09:00","default:StatE","StatE")
#author("2024-05-03T14:43:11+09:00","default:StatE","StatE")
* ASE installation [#p61e3b1f]
In this page, platform specific installation of ASE is described.
** ohtaka @ ISSP, The University of Tokyo [#ff7ff2d6]
*** Modules [#a8ea1d7f]
  1) oneapi_compiler/2023.0.0   2) oneapi_mkl/2023.0.0   3) oneapi_mpi/2023.0.0  
*** Installation [#x9f02953]
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 [#sf7b859d]

TBD

** smith @ Morikawa group, Osaka University [#x8310c11]

TBD