Beast code in Giters

Felix Plasser's starred repositories

pdfpc

A presenter console with multi-monitor support for PDF files.

Language:ValaGPL-3.01524 33 407

pyscf

Python module for quantum chemistry

Language:PythonApache-2.01189 78 1406

pympress

Pympress is a simple yet powerful PDF reader designed for dual-screen presentations

Language:PythonGPL-2.01131 17 231

tiledarray

A massively-parallel, block-sparse tensor framework written in C++

Language:C++GPL-3.0247 21 166

crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

Language:FortranLGPL-3.0192 11 225

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Language:C++BSD-3-Clause181 16 85

periodictable

Extensible periodic table for python

Language:PythonNOASSERTION134 11 62

GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Language:PythonMIT131 14 55

Molden2AIM

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

Language:FortranMIT49 9 17

trexio

TREX I/O library

Language:CBSD-3-Clause44 7 58

AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Language:PythonGPL-3.037 4 19

MDI_Library

A library that enables code interoperability via the MolSSI Driver Interface.

Language:CBSD-3-Clause31 5 41

theodore-qc

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Language:PythonGPL-3.028 4 33

how-to-validate-potentials

Some tutorial-style examples for validating machine-learned interatomic potentials

Language:Jupyter NotebookGPL-3.028 20

libwfa

Wave-function analysis tool library

Language:CNOASSERTION25 4 43

NEXMD

Language:Fortran24 8 1

pySpawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

Language:PythonMIT22 4 4

CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Language:PythonLGPL-3.022 8 32

PyQchem

Python interface for Q-Chem

Language:PythonMIT20 3 5

LaTeX_bits

Various LaTeX files that may be useful

Language:TeXMIT17 5 1

AI4Green

AI4Green is an Electronic Laboratory Notebook which combines data storage and sharing while promoting green and sustainable chemistry.

Language:PythonAGPL-3.01500

qc_pymol

Scripts for using pymol together with quantum chemistry programs

Language:PythonGPL-3.014 30

pyQChem

A Python module for scripting with Q-Chem

Language:PythonBSD-2-Clause14 7 2

pysurf

A Framework for Database Accelerated Quantum Chemistry

Language:PythonApache-2.010 5 5

QUESTDB_website

Web application to explore the QUEST database

Language:JavaScriptBSD-3-Clause7 30

mcd-molcas

Tools for calculating MCD spectra with OpenMolcas

Language:FortranGPL-3.0500

LAMMPS_UTILITIES

A collection of utility scripts for lammps

Language:Python5 10

QUESTDB_website

Language:JavaScriptBSD-3-Clause3 40

ASEP-MD

Main implementation of the ASEP/MD method for sequential QM/MM calculations

Language:FortranGPL-3.02 10

ColumbusOccupationTable

Vim Plugin to write Columbus Occupation Table to a text file.

Language:Vim ScriptMIT100