不走如下: (1) 查看python版本:python -V (2) 安装适应python版本的PyCifRW,我装的python==3.11,对应的版本不是PyCifRW 4.4.6,而是PyCifRW 4.4.5,很神奇,对不对!!,安装方法两种: pip install PyCifRW==4.4.5 或 pip install PyCifRW-4.4.5-cp311-cp311-win_amd64.whl (下载的哟) (3) 然后安...
以下のバイナリパッケージがこのソースパッケージからビルドされています。 python3-cif2cell prepare CIF files for electronic structure calculations 構築依存 構築依存 (アーキテクチャ非依存) Download cif2cell ファイルサイズ (単位: kB)MD5 チェックサム ...
2. 直接将该安装包(安装包名称:cif2cell-1.2.10.tar.gz)传至你的linux虚拟机中或者集群上你的个人账号中 3. 解压:tar -xzvf cif2cell-1.2.10.tar.gz 4. 因为cif2cell依赖python2,所以为了不影响你的base环境,需要创建一个新的python解释器为python2的环境:conda create -n cif2cell python=2.7 这里命名...
Python 2.7 (no python 3.x support) Tested for Python 2.7. Latest python 3.x version is developed on another repo. Let's cite Computer Physics Communications, Volume 182, Issue 5, p. 1183-1186.. LAMMPS Support I have added support for LAMMPS .data files with orthogonal and triclinic boxes...
Aşağıdaki ikili paketler bu kaynak paketten inşa edilmiştir: python3-cif2cell prepare CIF files for electronic structure calculationscif2cell ile İlgili Diğer Paketler inşa bağımlılıkları bağımsız inşa bağımlılıkları debhelper-compat (= 13...
见example_test文件夹,包含从bash或python程序内部两种调用方式。 例如 cat example_test/cmd.sh #!/bin/bashrm INPUT KPT POSCAR STRU 2>/dev/null ../cif2cell.py -f ../cifs/BaTiO3_orthorhombic.cif --program"vasp"../cif2cell.py -f ../cifs/BaTiO3_orthorhombic.cif --program"abacus-lcao"-...
To install the program in your systems standard location, simply type: python setup.py install To choose a different location, add --prefix=where/you/want/it to the above line. For help and more options type python setup.py --help
Ireland Licensing provisions: GNU GPL version 3 No. of lines in distributed program, including test data, etc.: 12691 No. of bytes in distributed program, including test data, etc.: 74933 Distribution format: tar.gz Programming language: Python (versions 2.4–2.7) Computer: Any computer that...
To install the program in your systems standard location, simply type: python setup.py install To choose a different location, add --prefix=where/you/want/it to the above line. For help and more options type python setup.py --help
Aşağıdaki ikili paketler bu kaynak paketten inşa edilmiştir: python3-cif2cell prepare CIF files for electronic structure calculationscif2cell ile İlgili Diğer Paketler inşa bağımlılıkları bağımsız inşa bağımlılıkları debhelper-compat (= 13...