39 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer Last Updated
python-qcengine 0.26.0-2 1 0.65 Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry berquist 2023-01-10 14:36 (UTC)
iqmol 2.14-1 1 0.00 A molecular editor and visualization package with Q-Chem integration berquist 2020-03-22 17:24 (UTC)
avogadro2-git 1.93.0.r453.87101bc-1 6 0.00 Avogadro 2: graphical application berquist 2022-03-26 02:34 (UTC)
avogadro 1.2.0-6 15 0.00 An advanced molecular editor based on Qt berquist 2018-09-07 02:38 (UTC)
cask 0.8.8-1 20 0.00 Project management tool for Emacs berquist 2022-05-25 21:34 (UTC)
vmd 1.9.4a55-1 20 0.00 Visual Molecular Dynamics (official binary build) berquist 2022-03-25 22:48 (UTC)
vmd-stride 19950628-1 0 0.00 Used by VMD to compute the secondary structure given the protein 3D coordinates berquist 2015-07-24 00:31 (UTC)
tachyon-opengl 0.99b6-3 0 0.00 Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled berquist 2016-02-17 21:30 (UTC)
spglib-git 1.9.5.r564.951c47c-1 0 0.00 C library for finding and handling crystal symmetries berquist 2016-10-10 15:38 (UTC)
python2-pyquante2-git r548.4b05475-1 0 0.00 Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) berquist 2018-05-12 02:30 (UTC)
python2-pyquante 1.6.5-1 0 0.00 An open-source suite of programs for developing quantum chemistry methods written in Python. berquist 2016-03-14 01:26 (UTC)
python2-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist 2015-08-07 15:41 (UTC)
python-xmp-toolkit-git r245.5692bdf-1 0 0.00 A library for working with XMP metadata berquist 2018-07-27 14:54 (UTC)
python-svn 0.3.45-1 1 0.00 Lightweight Subversion library for Python. berquist 2017-12-12 19:41 (UTC)
python-qcelemental 0.25.1-2 0 0.00 Periodic table, physical constants, and molecule parsing for quantum chemistry berquist 2022-12-16 15:58 (UTC)
python-pyquante2-git r548.4b05475-1 0 0.00 Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) berquist 2018-05-12 02:30 (UTC)
python-pylatex-git 1.3.1.r721.ae3e591-2 0 0.00 A Python library for creating LaTeX files (git version) berquist 2019-09-27 03:00 (UTC)
python-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist 2015-08-07 15:41 (UTC)
python-cclib-git 1.7.2.r3755.5a881638-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. (git version) berquist 2022-01-02 17:53 (UTC)
python-cclib 1.7.2-1 1 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist 2022-08-22 13:47 (UTC)
python-basis_set_exchange 0.8.12-1 0 0.00 A repository for quantum chemistry basis sets berquist 2020-04-26 03:53 (UTC)
psi3-bin 3.4.0.6-2 0 0.00 An open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. (Debian binary build) berquist 2018-05-12 02:00 (UTC)
openbabel-git 3.0.90.r5774.686ee22f2-1 3 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) berquist 2020-03-22 18:02 (UTC)
nwchem-git r28217.efdd7b6c36-1 0 0.00 Ab initio computational chemistry software package (SVN trunk via Git) berquist 2017-05-12 20:09 (UTC)
nwchem-data 7.0.2.1-1 1 0.00 Open Source High-Performance Computational Chemistry (basis sets, FF params needed for Debian binary build) berquist 2022-06-04 17:15 (UTC)
nwchem-bin 7.0.2.1-1 3 0.00 Open Source High-Performance Computational Chemistry (Debian binary build) berquist 2022-06-04 17:14 (UTC)
molequeue-git 0.9.0.r817.0511c9a-2 0 0.00 Desktop integration of high performance computing resources berquist 2022-03-26 02:12 (UTC)
lua53-posix-git 33.4.0.r172.g1ff80ab-1 5 0.00 POSIX bindings for Lua berquist 2022-03-24 18:17 (UTC)
lua52-posix-git 33.4.0.r172.g1ff80ab-1 5 0.00 POSIX bindings for Lua berquist 2022-03-24 18:17 (UTC)
lua51-posix-git 33.4.0.r172.g1ff80ab-1 5 0.00 POSIX bindings for Lua berquist 2022-03-24 18:17 (UTC)
lua-posix-git 33.4.0.r172.g1ff80ab-1 5 0.00 POSIX bindings for Lua berquist 2022-03-24 18:17 (UTC)
lmod-git 8.3.5.r1.gc6822f74-1 0 0.00 Environment modules system based on Lua that handles MODULEPATH hierarchical problem. Supports also legacy TCL modules berquist 2020-03-08 02:02 (UTC)
libmsym-git 0.2.3.r190.c994703-1 6 0.00 A library for handling molecular point group symmetry, with a Python interface (git version) berquist 2018-04-06 18:34 (UTC)
libint2 2.6.0-2 3 0.00 A high-performance library for computing Gaussian integrals in quantum mechanics berquist 2020-01-20 14:48 (UTC)
h5cpp 0.5.1-1 0 0.00 h5cpp is a C++ wrapper for HDF5s C-API. berquist 2022-06-28 14:13 (UTC)
fftw2 2.1.5-1 4 0.00 A library for computing the discrete Fourier transform (DFT), major version 2, with OpenMPI berquist 2015-09-09 15:54 (UTC)
dftd3 3.2.0-1 0 0.00 A dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods berquist 2020-06-10 02:27 (UTC)
chemkit-builder-git 6-1 0 0.00 Lightweight molecular editor built using chemkit berquist 2015-08-01 16:02 (UTC)
avogadrolibs-git 1.97.0.r3051.19594871-1 2 0.00 Avogadro 2: libraries berquist 2022-10-05 21:42 (UTC)

39 packages found. Page 1 of 1.