The materials simulation and data processing toolkit
MATSDP–The materials simulation and data processing toolkit.
- 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)
pip install matsdp
- version 0.2.4
- Date: 20210629
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
To run the tests, please run the runtests.py in the “tests” directory.
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