Pinned Repositories
basis_set_exchange
A repository for quantum chemistry basis sets
cclib
Parsers and algorithms for computational chemistry logfiles
daltools
deltapq
Subtract density matrices
fmm
fragbuilder
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
icecube
propertyfit
pyboys
Python implementation of the Boys function
PySeminario
peter-reinholdt's Repositories
peter-reinholdt/propertyfit
peter-reinholdt/PySeminario
peter-reinholdt/fmm
peter-reinholdt/pyboys
Python implementation of the Boys function
peter-reinholdt/basis_set_exchange
A repository for quantum chemistry basis sets
peter-reinholdt/cclib
Parsers and algorithms for computational chemistry logfiles
peter-reinholdt/daltools
peter-reinholdt/deltapq
Subtract density matrices
peter-reinholdt/fragbuilder
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
peter-reinholdt/icecube
peter-reinholdt/MM837
peter-reinholdt/pdb2pqr.sh
I keep forgetting how to do this
peter-reinholdt/PyMEET
peter-reinholdt/pyscf
Python module for quantum chemistry
peter-reinholdt/scikit-build
Improved build system generator for CPython C, C++, Cython and Fortran extensions
peter-reinholdt/SlowQuant
peter-reinholdt/spectre
SPECTRE is a tool to compute optical properties of molecules in any homo- or heterogenous environment.
peter-reinholdt/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
peter-reinholdt/vdwgrid
peter-reinholdt/xyz2dalmol