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
Eam_potential_generator
A code to generate EAM potential table for use in lammps.
mdanalysis-example
Basic examples for MDAnalysis code
pyscal-webpage
Examples for pyscal local atomic environment calculator
pyscal_boo_test
A repo which shows calculation BOO values using pyscal
srmnitc's Repositories
srmnitc/apt-nodes
srmnitc/atomrdf-feedstock
A conda-smithy repository for atomrdf.
srmnitc/calphy-feedstock
A conda-smithy repository for calphy.
srmnitc/cli-tasks
Command line tool for todo/tasks and simulation organizer
srmnitc/compositionspace-feedstock
A conda-smithy repository for compositionspace.
srmnitc/conda-forge-contribution
My contributions to the conda-forge community - over 600 packages with a total of over 150 million downloads - primarily focused on materials informatics.
srmnitc/data_example
srmnitc/ifes-apt-tc-data-modeling-feedstock
A conda-smithy repository for ifes-apt-tc-data-modeling.
srmnitc/Kanapy
Kanapy is a python package for generating three-dimensional synthetic polycrystals based on characteristic microstructural features.
srmnitc/llm-tutorial
Tutorial on LLMs and agents
srmnitc/mdcraft
A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
srmnitc/paraprobe-feedstock
A conda-smithy repository for paraprobe.
srmnitc/pasta-eln
PASTA-ELN with new frontend
srmnitc/potentials-workshop-2022
srmnitc/pyiron-apt
Use paraprobe and python together
srmnitc/pyiron-workflow-damask
pyiron based workflows for DAMASK simulations
srmnitc/pyiron_apt
pyiron_workflow nodes and pyiron jobs for APT analysis tasks
srmnitc/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
srmnitc/pyiron_atomistics-feedstock
A conda-smithy repository for pyiron_atomistics.
srmnitc/pyiron_base
Core components of the pyiron integrated development environment (IDE) for computational materials science
srmnitc/pyiron_base-feedstock
A conda-smithy repository for pyiron_base.
srmnitc/pyiron_contrib-feedstock
A conda-smithy repository for pyiron_contrib.
srmnitc/pyiron_potentialfit
Fitting machine learning interatomic potentials with pyiron
srmnitc/pyscal-feedstock
A conda-smithy repository for pyscal.
srmnitc/pyscal-rdf-feedstock
A conda-smithy repository for pyscal-rdf.
srmnitc/pyscal3-feedstock
A conda-smithy repository for pyscal3.
srmnitc/PyXtal
A code to generate atomic structure with symmetry
srmnitc/scipy2024
Poster and accompanying code for the scipy 2024 presentation of `pyiron_workflow`
srmnitc/srmnitc.github.io
srmnitc/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks