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The materials simulation and data processing toolkit

Project description

Basic information

MATSDP–The materials simulation and data processing toolkit.

Requirements

  • numpy
  • scipy
  • matplotlib
  • scikit-learn

Functions

  • Vienna ab-initio simulation package (VASP) analyzing and postprocessing tools
  • Build model by the following methods: atom substitution, atom selection, exfoliation (2D), make supercell, transformation (rotation + translation), reorientation, adding vacuum layer etc.
  • Read and write VASP inputs/outputs.
  • Visualization of model and results: Plot model based on the POSCAR/CONTCAR file, also support color mapping of atom properties); Plot DOS (PDOS, LDOS, TDOS); Plot band structure (including fat band).
  • Analyzing tools: Calculate the nearest neighbor information, perform simple common neighbor analysis, calculate structural energy, overlap peak analyzer of DOS, get band gap.
  • VASP tools: Check VASP errors/warnings and give solutions; Check the job status of multiple jobs; Check lattice parameters of multiple VASP jobs; Conversion of coordinate systems (Fractional/Cartesian);
  • Job management: Processing of multiple VASP jobs automatically; Write task summary/report of multiple VASP jobs.
  • Wannier tools
  • Retrieving data from Wannier results and data visualization.
  • Three-dimensional atom probe tomography (APT) postprocessing tools
  • Read the concentration profile .csv file
  • Plot the concentration profile
  • DVM tools
  • Read the .input, .incar, .otput files
  • Write the .input, .incar, IND.DAT files
  • Write the interatomic energy (IE) files (including the IEs of the first nearest neighbor atoms)
  • The .incar file can also be prepared by atom selection from the vasp_build function in the vasp module
  • PMS tools
  • Job management: Processing of multiple VASP jobs automatically
  • Write task summary (of VASP jobs)
  • Others tools
  • file format conversion
  • fig2pdf (converting multiple images to a single .pdf file)

Installation

pip install matsdp

Release note

  • version 0.2.4
  • Date: 20210629

Usage

Graphical User Interface (GUI)

  • matsdp_gui.exe (part of the functions are realized in the GUI version)

Running with Python environment

  • modules that may be imported before using the vasp package
  • from matsdp.vasp import vasp_read
  • from matsdp.vasp import vasp_build
  • from matsdp.vasp import vasp_plot
  • from matsdp.vasp import vasp_analyze
  • from matsdp.vasp import vasp_write
  • modules that may be imported before using the apt package
  • from matsdp.apt import apt_read
  • from matsdp.apt import apt_plot
  • modules that may be imported before using the dvm package
  • from matsdp.dvm import dvm_read
  • from matsdp.dvm import dvm_build
  • from matsdp.dvm import dvm_analyze
  • from matsdp.dvm import dvm_write
  • from matsdp.dvm import dvm_default
  • from matsdp.dvm import dvm_help
  • modules that may be imported before using the pms package
  • from matsdp.pms import project_manager
  • from matsdp.pms import task_manager

Tests

To run the tests, please run the runtests.py in the “tests” directory.

Project details


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