第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* ASE installation [#p61e3b1f]
In this page, platform specific installation of ASE is de...
** ohtaka @ ISSP, The University of Tokyo [#ff7ff2d6]
*** Modules [#a8ea1d7f]
1) oneapi_compiler/2023.0.0 2) oneapi_mkl/2023.0.0 ...
*** Installation [#x9f02953]
I found that installation of ASE using pip (pip3) fails (...
In my case, I created a directory for ASE as
$ mkdir ASE
Change directory to ``ASE`` and create a virtual environm...
$ 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 mpi...
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 othe...
** SQUID @ Cybermedia center, Osaka University [#sf7b859d]
TBD
** smith @ Morikawa group, Osaka University [#x8310c11]
TBD
終了行:
* ASE installation [#p61e3b1f]
In this page, platform specific installation of ASE is de...
** ohtaka @ ISSP, The University of Tokyo [#ff7ff2d6]
*** Modules [#a8ea1d7f]
1) oneapi_compiler/2023.0.0 2) oneapi_mkl/2023.0.0 ...
*** Installation [#x9f02953]
I found that installation of ASE using pip (pip3) fails (...
In my case, I created a directory for ASE as
$ mkdir ASE
Change directory to ``ASE`` and create a virtual environm...
$ 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 mpi...
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 othe...
** SQUID @ Cybermedia center, Osaka University [#sf7b859d]
TBD
** smith @ Morikawa group, Osaka University [#x8310c11]
TBD
ページ名:
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