python-qcengine
|
0.29.0-1 |
1 |
0.00
|
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry |
berquist
|
2024-02-24 20:28 (UTC) |
vmd
|
1.9.4a57-1 |
20 |
0.00
|
Visual Molecular Dynamics (official binary build) |
berquist
|
2023-06-10 01:50 (UTC) |
spglib-git
|
2.1.0rc2.r1647.3800c46-1 |
0 |
0.00
|
C library for finding and handling crystal symmetries |
berquist
|
2023-06-10 02:27 (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 |
0 |
0.00
|
Lightweight Subversion library for Python. |
berquist
|
2017-12-12 19:41 (UTC) |
python-qcelemental
|
0.27.1-1 |
0 |
0.00
|
Periodic table, physical constants, and molecule parsing for quantum chemistry |
berquist
|
2024-02-24 20:32 (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) |
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) |
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-iodata-git
|
1.0.0a2.r1341.6b9c6e0-1 |
0 |
0.00
|
Python library for reading, writing, and converting computational chemistry file formats and generating input files. (git version) |
berquist
|
2024-02-24 20:49 (UTC) |
python-exdir
|
0.5.0-1 |
0 |
0.00
|
Directory structure standard for experimental pipelines |
berquist
|
2024-02-28 16:09 (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-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
|
1.8.1.r4748.6832e465-1 |
0 |
0.00
|
A library for parsing and interpreting the results of computational chemistry packages. (git version) |
berquist
|
2024-02-24 21:02 (UTC) |
python-cclib
|
1.8-1 |
1 |
0.00
|
A library for parsing and interpreting the results of computational chemistry packages. |
berquist
|
2023-11-17 19:23 (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
|
3.4.0.6-3 |
0 |
0.00
|
An open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. (Debian binary build) |
berquist
|
2023-06-24 18:49 (UTC) |
openbabel-git
|
3.0.90.r5774.686ee22f2-1 |
2 |
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) |
lua-posix-git
|
33.4.0.r172.g1ff80ab-1 |
5 |
0.00
|
POSIX bindings for Lua |
berquist
|
2024-03-27 23:32 (UTC) |
lua53-posix-git
|
33.4.0.r172.g1ff80ab-1 |
5 |
0.00
|
POSIX bindings for Lua |
berquist
|
2024-03-27 23:32 (UTC) |
lua52-posix-git
|
33.4.0.r172.g1ff80ab-1 |
5 |
0.00
|
POSIX bindings for Lua |
berquist
|
2024-03-27 23:32 (UTC) |
lua51-posix-git
|
33.4.0.r172.g1ff80ab-1 |
5 |
0.00
|
POSIX bindings for Lua |
berquist
|
2024-03-27 23:32 (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) |
iqmol
|
2.14-1 |
1 |
0.00
|
A molecular editor and visualization package with Q-Chem integration |
berquist
|
2020-03-22 17:24 (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 |
3 |
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) |
cask
|
0.8.8-1 |
20 |
0.00
|
Project management tool for Emacs |
berquist
|
2022-05-25 21:34 (UTC) |
avogadrolibs-git
|
1.97.0.r3051.19594871-1 |
2 |
0.00
|
Avogadro 2: libraries |
berquist
|
2022-10-05 21:42 (UTC) |
avogadro2-git
|
1.93.0.r453.87101bc-1 |
6 |
0.00
|
Avogadro 2: graphical application |
berquist
|
2022-03-26 02:34 (UTC) |