srmnitc

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.

lammps-dask-example

Example to run a quick lammps simulation

mdanalysis-example

Basic examples for MDAnalysis code

pyscal-webpage

Examples for pyscal local atomic environment calculator

srmnitc/Eam_potential_generator

A code to generate EAM potential table for use in lammps.

srmnitc/lammps-dask-example

Example to run a quick lammps simulation

srmnitc/cpp_multidimensional_arrays

A test of different approaches for multidimensional arrays

srmnitc/dask-tutorial

Dask tutorial

srmnitc/dask_jobqueue_workshop_materials

Materials for a workshop focusing on https://jobqueue.dask.org

srmnitc/educational-scientific-visualizations

A collection of interactive visualizations for educational purposes

srmnitc/GromacsTPS

srmnitc/jobqueue_features

This library provides some useful decorators for dask_jobqueue. It also expands it's scope to include MPI workloads, including extending configuration options for such workloads and heterogeneous resources.

srmnitc/latex-examples

Build latex examples on travis

srmnitc/markdown-here

Google Chrome, Firefox, and Thunderbird extension that lets you write email in Markdown and render it before sending.

srmnitc/mdcalc

srmnitc/mlreview_notebooks

Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"

srmnitc/polyhedra_visualisation

Interactive jupyter notebook to visualise Voronoi polyhedra using pyscal

srmnitc/pyiron_meltingpoint

A fully automated approach to determine the melting temperature of crystalline materials

srmnitc/pyscheduler

A simple slurm/sungrid scheduler for python

srmnitc/pytrr

pytrr is a package for reading .trr files from GROMACS.

srmnitc/sampleproject

A sample project that exists for PyPUG's "Tutorial on Packaging and Distributing Projects"

srmnitc/silicon-testing-framework

Testing framework for silicon interatomic potentials

srmnitc/spherical-harmonics

C++ code to compute normalized associated Legendre polynomials and spherical harmonics

srmnitc/StructureAnalysis

Use averaged Bond Order parameters to analyse the structure of particle systems

srmnitc/the-art-of-command-line

Master the command line, in one page

srmnitc/tis-tools

A module for analyzing paths generated in a Transition Interface Sampling using TPS Wrapper