Pinned Repositories
abiflows
High-throughput calculations with Abinit
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
abipy
Open-source library for analyzing the results produced by ABINIT
aiida-core
The official repository for the AiiDA code
atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
atomate2
atomate2 is a library of computational materials science workflows
CASMcode
First-principles statistical mechanical software for the study of multi-component crystalline solids
custodian
A simple, robust and flexible just-in-time job management framework in Python.
emmet
Be a master builder of databases of material properties. Avoid the Kragle.
featuretools
automated feature engineering
davidwaroquiers's Repositories
davidwaroquiers/abiflows
High-throughput calculations with Abinit
davidwaroquiers/abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
davidwaroquiers/abipy
Open-source library for analyzing the results produced by ABINIT
davidwaroquiers/aiida-core
The official repository for the AiiDA code
davidwaroquiers/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
davidwaroquiers/atomate2
atomate2 is a library of computational materials science workflows
davidwaroquiers/CASMcode
First-principles statistical mechanical software for the study of multi-component crystalline solids
davidwaroquiers/custodian
A simple, robust and flexible just-in-time job management framework in Python.
davidwaroquiers/emmet
Be a master builder of databases of material properties. Avoid the Kragle.
davidwaroquiers/featuretools
automated feature engineering
davidwaroquiers/fireworks
The Fireworks Workflow Management Repo.
davidwaroquiers/jobflow
jobflow is a library for writing computational workflows.
davidwaroquiers/maggma
MongoDB aggregation machine
davidwaroquiers/matminer
data mining for Materials Science
davidwaroquiers/matplotlib
matplotlib: plotting with Python
davidwaroquiers/modnet
MODNet: a framework for machine learning materials properties
davidwaroquiers/monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
davidwaroquiers/networkx
Official NetworkX source code repository.
davidwaroquiers/OPTiMaDe
Specification of a common REST API for access to materials databases
davidwaroquiers/optimade-python-tools
Tools for implementing and consuming OPTiMaDe APIs in Python
davidwaroquiers/pseudo_dojo
Python framework for generating and validating pseudo potentials
davidwaroquiers/PyBench
Package for preforming benchmark calculations of abinitio codes
davidwaroquiers/pymatgen
Python materials analysis library powering the Materials Project
davidwaroquiers/pymatgen-db
Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.
davidwaroquiers/pymongo_inmemory
A mongo mocking library with an ephemeral MongoDB running in memory.
davidwaroquiers/pyproject-flake8
pyproject-flake8 (pflake8), a monkey patching wrapper to connect flake8 with pyproject.toml configuration
davidwaroquiers/turbomoleio