44 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer
vmd 1.9.4a38-3 19 0.02 Visual Molecular Dynamics berquist
avogadro 1.2.0-6 13 0.00 An advanced molecular editor based on Qt berquist
libmsym-git 0.2.3.r190.c994703-1 6 0.17 A library for handling molecular point group symmetry, with a Python interface (git version) berquist
lua52-posix-git 33.4.0.r158.g69c6195-2 5 0.52 POSIX bindings for Lua berquist
lua51-posix-git 33.4.0.r158.g69c6195-2 5 0.52 POSIX bindings for Lua berquist
lua-posix-git 33.4.0.r158.g69c6195-2 5 0.52 POSIX bindings for Lua berquist
fftw2 2.1.5-1 5 0.00 A library for computing the discrete Fourier transform (DFT), major version 2, with OpenMPI berquist
avogadro2-git 1.93.0.r428.59c4dbd-1 5 0.00 Avogadro 2: graphical application berquist
wakatime 13.0.7-2 3 0.21 Command line interface used by all WakaTime text editor plugins berquist
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
ruby-mdl 0.9.0-1 2 0.01 Markdown lint tool berquist
nwchem-bin 6.8.47.gitdf6c956.3.b1-2 2 0.00 Open Source High-Performance Computational Chemistry (Debian binary build) berquist
avogadrolibs-git 1.93.0.r1846.cdfdf9bd-1 2 0.00 Avogadro 2: libraries berquist
ruby-tomlrb 1.2.9-2 1 0.00 A racc based toml parser berquist
ruby-mixlib-config 3.0.6-2 1 0.01 A class based configuration library berquist
ruby-mixlib-cli 2.1.5-1 1 0.01 A simple mixin for CLI interfaces, including option parsing berquist
python-svn 0.3.45-1 1 0.00 Lightweight Subversion library for Python. berquist
python-pydantic 1.4-1 1 0.47 Data validation using Python type hinting berquist
python-cclib 1.6.2-2 1 0.34 A library for parsing and interpreting the results of computational chemistry packages. berquist
nwchem-data 6.8.47.gitdf6c956.3-1 1 0.00 Open Source High-Performance Computational Chemistry (basis sets, FF params needed for Debian binary build) berquist
cp2k-bin 6.1-1 1 0.00 A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. (precompiled, OpenMP) berquist
vmd-stride 19950628-1 0 0.00 Used by VMD to compute the secondary structure given the protein 3D coordinates berquist
tachyon-opengl 0.99b6-3 0 0.00 Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled berquist
spglib-git 1.9.5.r564.951c47c-1 0 0.00 C library for finding and handling crystal symmetries berquist
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
python2-pyquante 1.6.5-1 0 0.00 An open-source suite of programs for developing quantum chemistry methods written in Python. berquist
python2-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python2-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist
python-xmp-toolkit-git r245.5692bdf-1 0 0.00 A library for working with XMP metadata berquist
python-qcengine 0.13.0-1 0 0.00 Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry berquist
python-qcelemental 0.14.0-1 0 0.00 Periodic table, physical constants, and molecule parsing for quantum chemistry berquist
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
python-pylatex-git 1.3.1.r721.ae3e591-2 0 0.00 A Python library for creating LaTeX files (git version) berquist
python-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist
python-cclib-git 1.6.3.r2939.8ecf965c-2 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. (git version) berquist
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
packmol 20.010-1 0 0.00 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. berquist
nwchem-git r28217.efdd7b6c36-1 0 0.00 Ab initio computational chemistry software package (SVN trunk via Git) berquist
molequeue-git 0.9.0.r817.0511c9a-1 0 0.00 Desktop integration of high performance computing resources berquist
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
iqmol 2.14-1 0 0.00 A molecular editor and visualization package with Q-Chem integration berquist
chemkit-git 1101-1 0 0.00 An open source software library for cheminformatics, molecular modeling and molecular visualization berquist
chemkit-builder-git 6-1 0 0.00 Lightweight molecular editor built using chemkit berquist

44 packages found. Page 1 of 1.