cclib

There are 0 repository under cclib topic.

• patonlab / DBSTEP

  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

  steric-parameterscclibsterimol-parametersdftmolecular-features
  Language:Python 47

• eljost / thermoanalysis

  Stand-alone thermochemistry in python for ORCA and Gaussian.

  thermochemistryquantum-chemistryccliborcagaussian
  Language:Python 24

• cclib / Cclib.jl

  Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

  juliacomputational-chemistryquantum-chemistryhacktoberfestcclibpycall
  Language:Julia 9

• cclib / cclib-data

  Computational chemistry logfiles used as regression tests by cclib

  computational-chemistry-logfilescclibregression-tests
  Language:Roff 8

• nitish6174 / openchemvault

  Framework to build chemistry logfile data repository and access it through web

  flask-frameworkcomputational-chemistrycclibopenbabel
  Language:Python 3

• ajcarney / ComputationalChemistryScripts

  Scripts for parsing and formatting output files from different computational chemistry packages

  cclibgaussianchemistry-scriptscomputational-chemistrypython
  Language:Python 0