Skip to main content
Join the official 2019 Python Developers SurveyStart the survey!

The materials simulation and data processing toolkit

Project description

Basic information

MATSDP–The materials simulation and data processing toolkit.

For more information please contact dianwuwang@163.com

Requirements

  • numpy
  • scipy
  • matplotlib
  • scikit-learn

Functions

  • 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

Installation

pip install matsdp

Release note

  • version 0.1.9
  • Date: 20191112

Usage

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

Tests

To run the tests, please run the runtests.py.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for matsdp, version 0.1.9
Filename, size File type Python version Upload date Hashes
Filename, size matsdp-0.1.9-py2.py3-none-any.whl (71.3 kB) File type Wheel Python version py2.py3 Upload date Hashes View hashes
Filename, size matsdp-0.1.9.tar.gz (64.4 kB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page