Pinned Repositories
funsies
funsies is a lightweight workflow engine 🔧
ananas
Convert arbitrary data into NaNs! 🍍
casscf-tete
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
cola
Koka-style, stack safe algebraic effects in Scala
fchic
feedback-control-retinal
Ultrashort shaped pulse control of retinal isomerization as a test for optimizers
huckster
Huckster is an extended Huckel calculator.
hypermodern-conda
An empty package for modern python development in Conda, based on https://github.com/cjolowicz/hypermodern-python
pwfn
pwfn is a small library for parsing .wfn files in python
qchem_g16
clavigne's Repositories
clavigne/fchic
clavigne/qchem_g16
clavigne/cola
Koka-style, stack safe algebraic effects in Scala
clavigne/huckster
Huckster is an extended Huckel calculator.
clavigne/ananas
Convert arbitrary data into NaNs! 🍍
clavigne/casscf-tete
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
clavigne/feedback-control-retinal
Ultrashort shaped pulse control of retinal isomerization as a test for optimizers
clavigne/pwfn
pwfn is a small library for parsing .wfn files in python
clavigne/a-collection-of-barriers
Repo for a dataset of reaction barriers
clavigne/hypermodern-conda
An empty package for modern python development in Conda, based on https://github.com/cjolowicz/hypermodern-python
clavigne/cclib
Parsers and algorithms for computational chemistry logfiles
clavigne/dotty
The Scala 3 compiler, also known as Dotty.
clavigne/elpy
Emacs Python Development Environment
clavigne/FLIPT.jl
Proof-of-concept code for https://arxiv.org/pdf/1907.07734.pdf
clavigne/julia-numpy-fortran-test
Comparing Julia vs Numpy vs Fortran for performance and code simplicity
clavigne/pytorch-invertible
Invertible Neural Networks with data-dependent initialization, in pytorch.
clavigne/rq
Simple job queues for Python
clavigne/ts_gen
Generate 3D transition state geometries with GNNs
clavigne/xtb
Semiempirical Extended Tight-Binding Program Package
clavigne/yay-evil-emacs
A lightweight literate Emacs config with even better "better defaults". Shipped with a custom theme!