Oskar Weser's repositories
gridparser
Parsing molcas grid files
pandas
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
python-git-version
Generate pep440 compliant version strings from git for python projects
Apollo-11
Original Apollo 11 Guidance Computer (AGC) source code for the command and lunar modules.
Atom-LaTeX
The only LaTeX package you need for typesetting with Atom.
avogenerators
Python input file generators for Avogadro 2
chemcoord-feedstock
A conda-smithy repository for chemcoord.
chemicaljson
Development of the Chemical JSON data representation
ford
Automatically generates FORtran Documentation from comments within the code.
fortran-language-server
Fortran Language Server for the Language Server Protocol
functional-fortran
Functional programming for modern Fortran
libmsym
molecular point group symmetry lib
lund_computer_clusters
More efficient workflow for MOLCAS
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
pyblock
python module for performing blocking analysis on data containing serial correlations
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
python-sty
Embed Python in LaTeX
rmsd
Calculate RMSD for two XYZ structures
stdlib
Fortran Standard Library
zmatrix
A class for conversion between zmatrices and cartesian coordinates