VASPy, 用 python 操作VASP文件.zip

上传者: 38743481 | 上传时间: 2022-05-10 17:02:29 | 文件大小: 10.21MB | 文件类型: ZIP
VASPy, 用 python 操作VASP文件 VASPy 简介VASPy是一个纯 python 库,旨在使操作VASP文件变得简单快捷。在命令词干中使用VASPy来操作VASP文件,或者编写自己的python 脚本来处理VASP文件和可视化VASP数据。在

文件下载

资源详情

[{"title":"( 88 个子文件 10.21MB ) VASPy, 用 python 操作VASP文件.zip","children":[{"title":"VASPy-master","children":[{"title":"MANIFEST.in <span style='color:#111;'> 115B </span>","children":null,"spread":false},{"title":".travis.yml <span style='color:#111;'> 1.04KB </span>","children":null,"spread":false},{"title":"README.rst <span style='color:#111;'> 4.83KB </span>","children":null,"spread":false},{"title":"testdata","children":[{"title":"POSCAR_freq <span style='color:#111;'> 6.90KB </span>","children":null,"spread":false},{"title":"INCAR2 <span style='color:#111;'> 1.76KB </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 26B </span>","children":null,"spread":false},{"title":"00-04.xtd <span style='color:#111;'> 44.58KB </span>","children":null,"spread":false},{"title":"INCAR <span style='color:#111;'> 1.76KB </span>","children":null,"spread":false},{"title":"ELFCAR <span style='color:#111;'> 4.66MB </span>","children":null,"spread":false},{"title":"DOS_SUM <span style='color:#111;'> 35.57KB </span>","children":null,"spread":false},{"title":"h_top_c_fcc_far_noname.xsd <span style='color:#111;'> 80.77KB </span>","children":null,"spread":false},{"title":"POTCAR <span style='color:#111;'> 597.58KB </span>","children":null,"spread":false},{"title":"XDATCAR <span style='color:#111;'> 32.86KB </span>","children":null,"spread":false},{"title":"OSZICAR_md <span style='color:#111;'> 55.60KB </span>","children":null,"spread":false},{"title":"bulk.xsd <span style='color:#111;'> 10.75KB </span>","children":null,"spread":false},{"title":"fort.188 <span style='color:#111;'> 33B </span>","children":null,"spread":false},{"title":"OUTCAR <span style='color:#111;'> 227.19KB </span>","children":null,"spread":false},{"title":"00-04.arc <span style='color:#111;'> 17.14KB </span>","children":null,"spread":false},{"title":"OUTCAR_freq <span style='color:#111;'> 1.38MB </span>","children":null,"spread":false},{"title":"ts.xyz <span style='color:#111;'> 998B </span>","children":null,"spread":false},{"title":"OUT.ANI <span style='color:#111;'> 173.85KB </span>","children":null,"spread":false},{"title":"vasp.script <span style='color:#111;'> 1.12KB </span>","children":null,"spread":false},{"title":"ceo2-111.cif <span style='color:#111;'> 6.56KB </span>","children":null,"spread":false},{"title":"CONTCAR <span style='color:#111;'> 2.60KB </span>","children":null,"spread":false},{"title":"PLOTCON <span style='color:#111;'> 219.12KB </span>","children":null,"spread":false},{"title":"h_top_c_fcc_far.xsd <span style='color:#111;'> 80.87KB </span>","children":null,"spread":false},{"title":"OSZICAR <span style='color:#111;'> 949.58KB </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 2.65KB </span>","children":null,"spread":false}],"spread":false},{"title":"pic","children":[{"title":"field.png <span style='color:#111;'> 315.99KB </span>","children":null,"spread":false},{"title":"sn2_my.gif <span style='color:#111;'> 730.39KB </span>","children":null,"spread":false},{"title":"pd.png <span style='color:#111;'> 101.81KB </span>","children":null,"spread":false},{"title":"contours.png <span style='color:#111;'> 203.77KB </span>","children":null,"spread":false},{"title":"pDOS.png <span style='color:#111;'> 79.45KB </span>","children":null,"spread":false},{"title":"surface3d.png <span style='color:#111;'> 600.18KB </span>","children":null,"spread":false},{"title":"contour2d.png <span style='color:#111;'> 416.52KB </span>","children":null,"spread":false},{"title":"contourf.png <span style='color:#111;'> 19.74KB </span>","children":null,"spread":false},{"title":"contour3d.png <span style='color:#111;'> 215.30KB </span>","children":null,"spread":false},{"title":"mcontour3d.png <span style='color:#111;'> 240.96KB </span>","children":null,"spread":false}],"spread":true},{"title":"vaspy","children":[{"title":"functions.py <span style='color:#111;'> 2.94KB </span>","children":null,"spread":false},{"title":"electro.py <span style='color:#111;'> 18.96KB </span>","children":null,"spread":false},{"title":"incar.py <span style='color:#111;'> 6.85KB </span>","children":null,"spread":false},{"title":"errors.py <span style='color:#111;'> 597B </span>","children":null,"spread":false},{"title":"tests","children":[{"title":".coveragerc <span style='color:#111;'> 147B </span>","children":null,"spread":false},{"title":"xtd_test.py <span style='color:#111;'> 4.27KB </span>","children":null,"spread":false},{"title":"xdatcar_test.py <span style='color:#111;'> 2.77KB </span>","children":null,"spread":false},{"title":"ani_test.py <span style='color:#111;'> 697B </span>","children":null,"spread":false},{"title":"outcar_test.py <span style='color:#111;'> 8.39KB </span>","children":null,"spread":false},{"title":"test_all.py <span style='color:#111;'> 442B </span>","children":null,"spread":false},{"title":"__init__.py <span style='color:#111;'> 193B </span>","children":null,"spread":false},{"title":"incar_test.py <span style='color:#111;'> 4.68KB </span>","children":null,"spread":false},{"title":"cif_test.py <span style='color:#111;'> 316B </span>","children":null,"spread":false},{"title":"xyzfile_test.py <span style='color:#111;'> 6.00KB </span>","children":null,"spread":false},{"title":"oszicar_test.py <span style='color:#111;'> 1.41KB </span>","children":null,"spread":false},{"title":"poscar_test.py <span style='color:#111;'> 3.78KB </span>","children":null,"spread":false},{"title":"arc_test.py <span style='color:#111;'> 4.10KB </span>","children":null,"spread":false},{"title":"xsd_test.py <span style='color:#111;'> 2.63KB </span>","children":null,"spread":false}],"spread":false},{"title":"iter.py <span style='color:#111;'> 15.86KB </span>","children":null,"spread":false},{"title":"elements.py <span style='color:#111;'> 617B </span>","children":null,"spread":false},{"title":"matstudio.py <span style='color:#111;'> 17.40KB </span>","children":null,"spread":false},{"title":"plotter.py <span style='color:#111;'> 2.46KB </span>","children":null,"spread":false},{"title":"__init__.py <span style='color:#111;'> 1.07KB </span>","children":null,"spread":false},{"title":"atomco.py <span style='color:#111;'> 26.32KB </span>","children":null,"spread":false}],"spread":false},{"title":"LICENSE <span style='color:#111;'> 1.11KB </span>","children":null,"spread":false},{"title":"setup.cfg <span style='color:#111;'> 27B </span>","children":null,"spread":false},{"title":"requirements.txt <span style='color:#111;'> 47B </span>","children":null,"spread":false},{"title":"examples","children":[{"title":"force_info.ipynb <span style='color:#111;'> 8.33KB </span>","children":null,"spread":false},{"title":"manipulate_coordinates_in_xsd.ipynb <span style='color:#111;'> 11.92KB </span>","children":null,"spread":false}],"spread":true},{"title":"setup.py <span style='color:#111;'> 3.50KB </span>","children":null,"spread":false},{"title":".gitignore <span style='color:#111;'> 918B </span>","children":null,"spread":false},{"title":"scripts","children":[{"title":"create_inputs.py <span style='color:#111;'> 5.17KB </span>","children":null,"spread":false},{"title":"create_neb_inputs.py <span style='color:#111;'> 4.83KB </span>","children":null,"spread":false},{"title":"md_viz","children":[{"title":"traj.py <span style='color:#111;'> 1.42KB </span>","children":null,"spread":false},{"title":"statdist.py <span style='color:#111;'> 1.54KB </span>","children":null,"spread":false},{"title":"map_mayavi.py <span style='color:#111;'> 1.35KB </span>","children":null,"spread":false},{"title":"map.py <span style='color:#111;'> 1.39KB </span>","children":null,"spread":false},{"title":"XDATCAR <span style='color:#111;'> 1.48MB </span>","children":null,"spread":false},{"title":"OUT.ANI <span style='color:#111;'> 19.84MB </span>","children":null,"spread":false}],"spread":false},{"title":"plot_force.py <span style='color:#111;'> 1.41KB </span>","children":null,"spread":false},{"title":"run_frequency.py <span style='color:#111;'> 844B </span>","children":null,"spread":false},{"title":"create_xsd.py <span style='color:#111;'> 1.96KB </span>","children":null,"spread":false},{"title":"zpe.py <span style='color:#111;'> 873B </span>","children":null,"spread":false},{"title":"max_force.py <span style='color:#111;'> 1.69KB </span>","children":null,"spread":false},{"title":"xdatcar_to_arc.py <span style='color:#111;'> 1.21KB </span>","children":null,"spread":false},{"title":"plot_test.py <span style='color:#111;'> 831B </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 268B </span>","children":null,"spread":false},{"title":"change_incar_parameters.py <span style='color:#111;'> 1.50KB </span>","children":null,"spread":false},{"title":"get_coordinate_file.sh <span style='color:#111;'> 774B </span>","children":null,"spread":false}],"spread":false},{"title":".gitattributes <span style='color:#111;'> 43B </span>","children":null,"spread":false}],"spread":false}],"spread":true}]

评论信息

免责申明

【只为小站】的资源来自网友分享,仅供学习研究,请务必在下载后24小时内给予删除,不得用于其他任何用途,否则后果自负。基于互联网的特殊性,【只为小站】 无法对用户传输的作品、信息、内容的权属或合法性、合规性、真实性、科学性、完整权、有效性等进行实质审查;无论 【只为小站】 经营者是否已进行审查,用户均应自行承担因其传输的作品、信息、内容而可能或已经产生的侵权或权属纠纷等法律责任。
本站所有资源不代表本站的观点或立场,基于网友分享,根据中国法律《信息网络传播权保护条例》第二十二条之规定,若资源存在侵权或相关问题请联系本站客服人员,zhiweidada#qq.com,请把#换成@,本站将给予最大的支持与配合,做到及时反馈和处理。关于更多版权及免责申明参见 版权及免责申明