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The materials simulation and data processing toolkit

Project description

Basic information

MATSDP–The materials simulation and data processing toolkit.

For more information please contact


  • numpy
  • scipy
  • matplotlib
  • scikit-learn


  • Vienna ab-initio simulation package (VASP) analyzing and postprocessing tools
  • Build model by atom substitution or atom selection based on a POSCAR file
  • Read information DOSCAR, OUTCAR, POSCAR, and OSZICAR
  • Plot Plot model in the POSCAR/CONTCAR (also support color mapping of atom properties), Required files: POSCAR/CONTCAR or POSCAR with data of atom properties
  • Plot DOS (PDOS, LDOS, TDOS) information. Required files: DOSCAR, OUTCAR, POSCAR
  • Calculate the nearest neighbor information. Required file: POSCAR
  • Perform simple common neighbor analysis
  • Calculate structural energy (E_struct). Required files: CONTCAR, OUTCAR, POSCAR
  • Write atom force information into the POSCAR
  • 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
  • Others tools
  • file format conversion


pip install matsdp

Release note

  • version 0.2.0
  • Date: 20200210


Graphical User Interface (GUI)

  • matsdp_gui.exe

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


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

Project details

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