Pinned Repositories
algebraic-methods
autochem
A library for manipulating molecular descriptors
chem-8950
EStokTP
fermitools
flame-data
painless-panes-cv
painless-panes-model
Scripts to generate the window model for the Painless Panes project
quasi_newton_example
styfiles
avcopan's Repositories
avcopan/autochem
A library for manipulating molecular descriptors
avcopan/amech-dev
Install and run automech in developer mode
avcopan/amech-proto
avcopan/autofile
Filesystem database manager for AutoMech
avcopan/autoio
I/O interfaces for external codes used by AutoMech
avcopan/automech-drafts
Drafts of code revisions for Auto-Mech
avcopan/automech-toolbox
Static executables used by AutoMech
avcopan/avcopan
avcopan/clean-packaging-examples
avcopan/covalent-practice
avcopan/git-actions-practice
avcopan/graphics
avcopan/mechanalyzer
Tools construction, manipulation, visualization of chemical mechanisms
avcopan/mechdriver
Automated workflow routines for calculating theoretical data for reaction mechanisms
avcopan/meson-practice
avcopan/MESS
a master equation system solver
avcopan/project-automech-debugging
avcopan/project-cyclopentane
avcopan/project-propane
avcopan/radical-stereochemistry-code
avcopan/rattler-build
rattler-build is a universal package builder for Windows, macOS and Linux
avcopan/rattler-build-tests
Testing the rattler build tool
avcopan/rust-practice
avcopan/sella
A Python software package for saddle point optimization and minimization of atomic systems.
avcopan/sella-demo
Basic demo of a TS optimization with Sella
avcopan/shell-practice
avcopan/ts-practice
Trying out different TS optimizers
avcopan/urssi-notes
avcopan/urssi-practice
avcopan/workflow-practice
Testing out different workflow engines