| avogadro |
1.2.0-6 |
14 |
0.01 |
An advanced molecular editor based on Qt |
berquist
|
| avogadro2-git |
1.93.0.r453.87101bc-1 |
5 |
0.00 |
Avogadro 2: graphical application |
berquist
|
| avogadrolibs-git |
1.93.0.r1935.926573b1-2 |
2 |
0.00 |
Avogadro 2: libraries |
berquist
|
| chemkit-builder-git |
6-1 |
0 |
0.00 |
Lightweight molecular editor built using chemkit |
berquist
|
| chemkit-git |
1101-1 |
0 |
0.00 |
An open source software library for cheminformatics, molecular modeling and molecular visualization |
berquist
|
| cp2k-bin |
7.1-1 |
2 |
0.19 |
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
|
| dftd3 |
3.2.0-1 |
0 |
0.00 |
A dispersion correction for density functionals, Hartree-Fock and semi-empirical quantum chemical methods |
berquist
|
| fftw2 |
2.1.5-1 |
5 |
0.00 |
A library for computing the discrete Fourier transform (DFT), major version 2, with OpenMPI |
berquist
|
| iqmol |
2.14-1 |
0 |
0.00 |
A molecular editor and visualization package with Q-Chem integration |
berquist
|
| 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
|
| 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
|
| lua-posix-git |
33.4.0.r172.g1ff80ab-1 |
5 |
0.00 |
POSIX bindings for Lua |
berquist
|
| lua51-posix-git |
33.4.0.r172.g1ff80ab-1 |
5 |
0.00 |
POSIX bindings for Lua |
berquist
|
| lua52-posix-git |
33.4.0.r172.g1ff80ab-1 |
5 |
0.00 |
POSIX bindings for Lua |
berquist
|
| lua53-posix-git |
33.4.0.r172.g1ff80ab-1 |
5 |
0.00 |
POSIX bindings for Lua |
berquist
|
| molequeue-git |
0.9.0.r817.0511c9a-1 |
0 |
0.00 |
Desktop integration of high performance computing resources |
berquist
|
| nwchem-bin |
6.8.47.gitdf6c956.3.b1-2 |
3 |
0.19 |
Open Source High-Performance Computational Chemistry (Debian binary build) |
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
|
| nwchem-git |
r28217.efdd7b6c36-1 |
0 |
0.00 |
Ab initio computational chemistry software package (SVN trunk via Git) |
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
|
| packmol |
20.010-1 |
1 |
0.18 |
Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. |
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
|
| python-basis_set_exchange |
0.8.12-1 |
0 |
0.00 |
A repository for quantum chemistry basis sets |
berquist
|
| python-cclib |
1.6.2-2 |
1 |
0.00 |
A library for parsing and interpreting the results of computational chemistry packages. |
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
|
| python-chemlab-git |
0.4.1.r725.cc10e09-1 |
0 |
0.00 |
A general Python library for computational chemistry (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-pylatex-git |
1.3.1.r721.ae3e591-2 |
0 |
0.00 |
A Python library for creating LaTeX files (git version) |
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-qcelemental |
0.16.0-1 |
0 |
0.00 |
Periodic table, physical constants, and molecule parsing for quantum chemistry |
berquist
|
| python-qcengine |
0.15.0-1 |
0 |
0.00 |
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry |
berquist
|
| python-svn |
0.3.45-1 |
1 |
0.00 |
Lightweight Subversion library for Python. |
berquist
|
| python-xmp-toolkit-git |
r245.5692bdf-1 |
0 |
0.00 |
A library for working with XMP metadata |
berquist
|
| python2-chemlab-git |
0.4.1.r725.cc10e09-1 |
0 |
0.00 |
A general Python library for computational chemistry (git version) |
berquist
|
| python2-chemview-git |
0.3.r87.c7e9150-1 |
0 |
0.00 |
An interactive molecular viewer for the IPython notebook (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-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
|
| ruby-mdl |
0.9.0-1 |
2 |
0.00 |
Markdown lint tool |
berquist
|
| ruby-mixlib-cli |
2.1.6-1 |
1 |
0.00 |
A simple mixin for CLI interfaces, including option parsing |
berquist
|
| ruby-mixlib-config |
3.0.6-2 |
1 |
0.00 |
A class based configuration library |
berquist
|
| ruby-tomlrb |
1.3.0-1 |
2 |
0.01 |
A racc based toml parser |
berquist
|
| spglib-git |
1.9.5.r564.951c47c-1 |
0 |
0.00 |
C library for finding and handling crystal symmetries |
berquist
|
| tachyon-opengl |
0.99b6-3 |
0 |
0.00 |
Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled |
berquist
|
| vmd |
1.9.4a38-3 |
19 |
0.00 |
Visual Molecular Dynamics |
berquist
|
| vmd-stride |
19950628-1 |
0 |
0.00 |
Used by VMD to compute the secondary structure given the protein 3D coordinates |
berquist
|