{ "info": { "author": "Dianwu Wang", "author_email": "dianwuwang@163.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 5 - Production/Stable", "Intended Audience :: End Users/Desktop", "Intended Audience :: Science/Research", "License :: OSI Approved :: BSD License", "Operating System :: OS Independent", "Programming Language :: Python" ], "description": "=================\nBasic information\n=================\n\nMATSDP--The materials simulation and data processing toolkit.\n\nFor more information please contact dianwuwang@163.com\n\nRequirements\n------------\n\n- numpy\n- scipy\n- matplotlib\n- scikit-learn\n\nFunctions\n---------\n\n- Vienna ab-initio simulation package (vasp) analyzing and postprocessing tools \n\n * vasp_build.substitution: Autosubstitution of element(s) based on a POSCAR file and a .subst file. Required files: POSCAR, .subst file\n * vasp_read: Read DOSCAR, OUTCAR, POSCAR, and OSZICAR\n * vasp_plot.plot_poscar: Plot POSCAR/CONTCAR model (also support color mapping of atom properties), Required files: POSCAR/CONTCAR or POSCAR with data of atom properties\n * vasp_plot.plot_dos: Plot DOS (PDOS, LDOS, TDOS) information. Required files: DOSCAR, OUTCAR, POSCAR\n * vasp_analyze.nn_map: Calclate the nearest ngighbor inofmation. Required file: POSCAR\n * vasp_analyze.simple_cna: Perform simple common neighbor analysis\n * vasp_analyze.estruct: Calculate structural energy (E_struct). Required files: CONTCAR, OUTCAR, POSCAR\n * vasp_write.write_poscar_with_force: Write atom force information into the POSCAR\n\n- Three-dimensional atom probe tomography (APT) postprocessing tools\n\n * apt_read.read_proxigram_csv: Read the concentration profile .csv file\n * apt_plot.plot_proxigram_csv: Plot the concentration profile\n\nInstallation\n------------\n\npip install matsdp\n\nRelease note\n------------\n\n- version 0.1.2\n\n * Date: 20190922\n\n======\nUsage\n======\n\nGraphical User Interface (GUI)\n------------------------------\n- matsdp_gui.exe\n\nRunning with Python environment\n-------------------------------\n\n- modules to import before using the vasp package\n\n * from matsdp.vasp import vasp_read\n * from matsdp.vasp import vasp_build\n * from matsdp.vasp import vasp_plot\n * from matsdp.vasp import vasp_analyze\n * from matsdp.vasp import vasp_write\n\n- modules to import before using the apt package\n\n * from matsdp.apt import apt_read\n * from matsdp.apt 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