Pinned Repositories
NECI_STABLE
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
chemcoord
A python module for manipulating cartesian and internal coordinates.
chemopt
Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.
gridparser
Parsing molcas grid files
molito
Super simple molecular viewer using PyQt4
molpy
Molcas wavefunction assistent
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
mcocdawc's Repositories
mcocdawc/chemcoord
A python module for manipulating cartesian and internal coordinates.
mcocdawc/chemopt
Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.
mcocdawc/molito
Super simple molecular viewer using PyQt4
mcocdawc/molpy
Molcas wavefunction assistent
mcocdawc/gridparser
Parsing molcas grid files
mcocdawc/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
mcocdawc/python-git-version
Generate pep440 compliant version strings from git for python projects
mcocdawc/Apollo-11
Original Apollo 11 Guidance Computer (AGC) source code for the command and lunar modules.
mcocdawc/Atom-LaTeX
The only LaTeX package you need for typesetting with Atom.
mcocdawc/avogenerators
Python input file generators for Avogadro 2
mcocdawc/cclib
Parsers and algorithms for computational chemistry logfiles
mcocdawc/chemcoord-feedstock
A conda-smithy repository for chemcoord.
mcocdawc/chemicaljson
Development of the Chemical JSON data representation
mcocdawc/crucio
An e-learning system for your multiple-choice questions.
mcocdawc/ford
Automatically generates FORtran Documentation from comments within the code.
mcocdawc/fortran-language-server
Fortran Language Server for the Language Server Protocol
mcocdawc/functional-fortran
Functional programming for modern Fortran
mcocdawc/libmsym
molecular point group symmetry lib
mcocdawc/lund_computer_clusters
More efficient workflow for MOLCAS
mcocdawc/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
mcocdawc/pyblock
python module for performing blocking analysis on data containing serial correlations
mcocdawc/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.
mcocdawc/python-sty
Embed Python in LaTeX
mcocdawc/rmsd
Calculate RMSD for two XYZ structures
mcocdawc/stdlib
Fortran Standard Library
mcocdawc/zmatrix
A class for conversion between zmatrices and cartesian coordinates