berquist/pyints

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Python
Created over 9 years ago
Updated over 6 years ago

berquist/pyints

berquist

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Tools for evaluating molecular integrals in Python.

rchem

Ab initio quantum chemistry in Rust from scratch

pyresponse

Molecular frequency-dependent response properties for arbitrary operators

personal_scripts

Personal scripts, mostly for computational chemistry analysis.

dipole_example_calculations

helgaker_molecular_electronic_structure_theory

Implementations for https://onlinelibrary.wiley.com/doi/book/10.1002/9781119019572

chargemol

2017-09-26 Linux source.

mcscf_canonical_examples

automatic_differentiation

stack_exchange_lennard_jones

10.1021_acs.jpca.1c03061

Supporting information (calculation outputs, structures) for https://doi.org/10.1021/acs.jpca.1c03061

dotfiles

Personal configuration files for shell/program environments and emacs

personal-cluster-config

Personal cluster setup with SLURM/Ansible

h5dump-mode

Emacs major mode for navigating h5dump output

TensorMol

Tensorflow + Molecules = TensorMol

cuby

A copy of cuby, a computational chemistry framework written in Ruby.

nimtinydft

An implementation of https://github.com/theochem/tinydft in Nim

ipython_notebooks_for_qc

Jupyter notebooks for quantum chemistry.

libresponse_psi4

A Psi4 plugin for https://github.com/berquist/libresponse

tree-sitter-h5dump

[WIP] h5dump grammar for tree-sitter

crafting-interpreters

PyQuante

A GitHub copy of the PyQuante quantum chemistry package, written in Python/C.

programming_party

Implementations of https://github.com/CrawfordGroup/ProgrammingProjects/