Pavan Behara's repositories
sage-2.2.0
Minor version of Sage line of force fields
algodeck
Algo Deck is an Open-Source Collection of +200 Algorithmic Cards to Help you Preparing your Algorithm & Data Structure Interview
benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
cp2k
Mirror of official svn repository at sourceforge. Synced every 5 minutes.
cp2k-vab
Modifications to CP2K-6.1 to calculate electron coupling matrix element VAB
double-exp-vdw
Experimental fits of a double expoential force field.
forcebalance
Systematic force field optimization.
jobbuilder
vasp jobs builder for materials screening
molecool
Molssi workshop on best practices - sample repository
MSM_QCArchive
Calculating Modified Seminario Method Bond and Angle parameters from QCArchive
openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
openff-sage
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
plotmol
Interactive plotting of data annotated with molecule structures.
PsiCon2020
materials from PsiCon 2020
python-cheatsheet
Comprehensive Python Cheatsheet
qcsubmit
Automated tools for submitting molecules to QCFractal
smirnoff-plugins
Plugins to enable using custom functional forms in SMIRNOFF based force fields
software-development
A primer on software development best practices for computational chemistry
spice-dataset
A collection of QM data for training potential functions
swope-analysis
Scripts to run Bill Swope's conformer energy analysis
ubmlcourse
Collection of iPython notebooks for UB CSE Machine Learning course (CSE 474/574)