srmnitc
Research associate in Materials Science at Max Planck Institut for Sustainable Materials with a strong interest in Python and C++.
@eisenforschungGermany
Pinned Repositories
calphy
A Python library and command line interface for automated free energy calculations
lammps-user-pace
pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
atomRDF
atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
pyscal
Python library written in C++ for calculation of local atomic structural environment
pyscal3
More efficient and faster version of pyscal
calphy-feedstock
A conda-smithy repository for calphy.
compositionspace-feedstock
A conda-smithy repository for compositionspace.
Eam_potential_generator
A code to generate EAM potential table for use in lammps.
pyscal-webpage
Examples for pyscal local atomic environment calculator
srmnitc's Repositories
srmnitc/admin-requests
srmnitc/aiida-alloy
srmnitc/atomicrex-feedstock
A conda-smithy repository for atomicrex.
srmnitc/awesome-fair-data
A curated list of awesome stuff around the FAIR principles for (scientific) data, i.e that data is findable, accessable, interoperable and re-usable.
srmnitc/calphy
A Python library and command line interface for automated free energy calculations
srmnitc/cgal-feedstock
A conda-smithy repository for cgal.
srmnitc/Chaldene
Jupyter Notebooks with Visual Programming Environment
srmnitc/cwl-tests
srmnitc/DC3
Scripts used to generate results from accompanying journal publication.
srmnitc/dCCIforLAMMPS
Examples demonstrating how to reproduce the results in the paper.
srmnitc/dpg-workflows-tutorial-2023
srmnitc/elastic-constant-demo
srmnitc/enumlib
Derivative structure enumeration library
srmnitc/fetch-packages
Fetch conda package files for offline use from a given env file
srmnitc/gemmi
macromolecular crystallography library and utilities
srmnitc/guide-for-pyiron-jobs
srmnitc/IUC09_demonstrator
Demonstrator for IUC09
srmnitc/jupyterlab-h5web-feedstock
A conda-smithy repository for jupyterlab-h5web.
srmnitc/lammps
Public development project of the LAMMPS MD software package
srmnitc/lammps-feedstock
A conda-smithy repository for lammps.
srmnitc/lammps-transport
LAMMPS examples and scripts for calculating transport properties
srmnitc/PMD-workflow-workshop
The repository for PMD workshop of the workflow environment, pyiron.
srmnitc/pyiron-demonstration
Set of notebooks to demonstrate pyiron
srmnitc/pyiron-feedstock
A conda-smithy repository for pyiron.
srmnitc/pyiron-workflow-template
Template repository - how to publish your pyiron workflow
srmnitc/pyiron-workshop-installer
pyiron installer based on conda constructor
srmnitc/pyiron_contrib
User developments to extend and modify core pyiron functionality
srmnitc/pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or an Jupyter notebook
srmnitc/srmnitc
srmnitc/VPLCodeGenerator
Visual Programming Language Elements Auto-Generation