Package: gvasp
GVasp ManualTable of contentsAbout GVaspInstallCreate EnvironmentInstall GVaspSetting EnvironmentDefault EnvironmentModify EnvironmentUser TemplateCode StructureRequirementsAbout GVaspA quick post-process for resolve or assistant the VASP calculations, which can involve in many kinds of tasks as below:generate inputsvisualize outputvisualize trajectoryplot interfacecharge related workMore detailed information can seehere.InstallCreate EnvironmentBefore install theGVasp, we strongly recommend you to installcondabefore.After install conda, create a new environment, e.g.gvasp, and install apython (version=3.9), using following
command:conda create -n gvasp python=3.9Install GVaspFrom sourcecodeYou can install theGVaspusing the following command (under the root directory):python3 setup.py installorpip3 install .Use PyPiWe have made the wheel (production process can
seehere) and upload to
thepypi,
you can also install from it:pip3 install gvaspIf the download speed is too slow, we suggest you change the pip mirror by modifying the~/.pip/pip.conffile.Use condaWe now also made a conda package (production process can
seehere) and uploaded to
theAnaconda, so you can also installGVaspfrom it:conda install -c hui_zhou gvaspIf you run thegvasp -vand print version information, then you install theGVaspsuccessful ~~GVasp version 0.0.3 (Linux-5.10.16.3-microsoft-standard-WSL2-x86_64-with-glibc2.35)Setting EnvironmentDefault EnvironmentDefault environment can display by following command:gvasp -l/--listInitial environment is like this:------------------------------------Configure Information---------------------------------
! ConfigDir:      /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp
! INCAR-template: /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/INCAR
! UValue:         /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/UValue.yaml
! scheduler:      slurm
! PotDir:         /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/pot
! LogDir:         /mnt/c/Users/hui_zhou/Desktop/packages/gvasp/gvasp/logs
------------------------------------------------------------------------------------------ConfigDir: represents the directory ofINCAR (template),UValue.yamlandpotscheduler: represents the job control system, now only support slurm (but you can specify a .submit file in your parent-chain path)LogDir: represents the directory oflogsINCAR:INCAR templatefile for allGVaspsubmit tasksUValue.yaml: define theUValuefor elementspot: directory of the elements'POTCAR(please prepare it by yourself)The structure ofpotlike this:pot
├── PAW_LDA
├── PAW_PBE
├── PAW_PW91
├── USPP_LDA
├── USPP_PW91
└── vdw_kernel.bindatModify EnvironmentIf you don’t like thedefault environment, you can modify the environment by
writing aconfig.json(or other name, butjsonformat), the structure
ofconfig.jsonlike this:{
  "config_dir": "/your_directory_to_three_mentioned_files",
  "potdir": "/your_pot_directory",
  "logdir": "/your_logs_directory"
}and run command:gvasp config -f config.jsonThen the environment will be reset,GVaspwill auto search theINCARandUValue.yamlunder theconfig_dir.User templateGVaspsupport user to define their incar or submit template with the following steps:Named the incar or submit template as the*.incarand*.submitfiles.Put them in your parent directory or parent’s parent directory and so on (defined as the parent-chain).After these two steps, the GVasp generate the inputs will apply your templates.Code Structuregvasp: source code directorygvasp/common: main modulegvasp/neb: neb-related path modulegvasp/lib: store the dynamic library (*.so and *.pyd)extension:C++/Cythonextensions (source code)docs: documents file (*.rst format)tests: test filesRequirementsPython >= 3.9Cythonpybind11numpymatplotlibCopyright © 2022Hui ZhouAll rights reserved.