Pinned Repositories
bioconda-recipes
Conda recipes for the bioconda channel.
breathe
ReStructuredText and Sphinx bridge to Doxygen
brer_plugin
CMS-Python-DevOps
Python Module Development
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
cpython
The Python programming language
ensemble_md
This is a repository for developing simulation ensemble methods.
gmxapi
Gromacs API
gmxapi_graph_0_2
Specification for second generation gmxapi work serialization.
gromacs-gmxapi
Forked from the canonical GROMACS distribution, this repository supports the latests and greatest features of gmxapi that are not otherwise available.
eirrgang's Repositories
eirrgang/gmxapi
Gromacs API
eirrgang/bioconda-recipes
Conda recipes for the bioconda channel.
eirrgang/breathe
ReStructuredText and Sphinx bridge to Doxygen
eirrgang/brer_plugin
eirrgang/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
eirrgang/cpython
The Python programming language
eirrgang/ensemble_md
This is a repository for developing simulation ensemble methods.
eirrgang/furo
A clean customizable documentation theme for Sphinx
eirrgang/gmxapi_practice
eirrgang/gromacs-notebook
Porting gromacs-notebook in CSC environment
eirrgang/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
eirrgang/muparser
official repository of the muparser fast math parser library
eirrgang/nanobind
nanobind: tiny and efficient C++/Python bindings
eirrgang/numpy
The fundamental package for scientific computing with Python.
eirrgang/OpenSYCL
Multi-backend implementation of SYCL for CPUs and GPUs
eirrgang/phasetorch
Phase-Retrieval Software for X-ray Phase-Contrast Tomography
eirrgang/pip
The Python package installer
eirrgang/pypackaging-native
A collection of content about key Python packaging topics and issues for projects using native code
eirrgang/python-package-best-practices
http://education.molssi.org/python-package-best-practices/
eirrgang/radical.pilot
RADICAL-Pilot
eirrgang/radical.saga
A Light-Weight Access Layer for Distributed Computing Infrastructure and Reference Implementation of the SAGA Python Language Bindings.
eirrgang/radical.utils
Utility classes and tools for various radical projects
eirrgang/run_brer
Python package for running bias-resampling ensemble refinement (BRER) simulations
eirrgang/sample_restraint
eirrgang/scale-ms
SCALE-MS design and development
eirrgang/scikit-build-core
A next generation Python CMake adaptor and Python API for plugins
eirrgang/singularity-brer
Singularity recipe that can be used to build a container for BRER simulations.
eirrgang/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
eirrgang/sphobjinv
Toolkit for manipulation and inspection of Sphinx objects.inv files
eirrgang/Umpire
An application-focused API for memory management on NUMA & GPU architectures