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adc_excipol_data

Results for the manuscript on excited state polarizabilities with ADC/ISR

adcc

adcc-feedstock

A conda-smithy repository for adcc.

alis

Arch Linux Install Script (alis) installs unattended, automated and customized Arch Linux system.

bibpy

Helper scripts for bibtex files, journal abbreviations, etc.

cclib

Parsers and algorithms for computational chemistry logfiles

conda-forge-repodata-patches-feedstock

A conda-smithy repository for conda-forge-repodata-patches.

cppe

C++ and Python library for Polarizable Embedding

cppe-feedstock

A conda-smithy repository for cppe.

cppe_examples

Polarizable Embedding (PE) example calculations using the CPPE library

crest-feedstock

A conda-smithy repository for crest.

dalektelegrambot

Doctor Who Telegram bot code for python botfather API

fmm

fmmgen

Automatic code generation of Fast Multipole and Barnes-Hut operators

libtensorlight-feedstock

A conda-smithy repository for libtensorlight.

molly.jl

Molecular simulation in Julia

nest

Nest Pelican Template

notmyidea-mfh

A theme for pelican based on notmyidea-cms

orcaviewer

Tcl plugin for VMD to facilitate analysis of Orca outputs in VMD

orcavmd

Orca plugin for VMD

pdaggerq

pe_fmm

Repository for PE FMM paper

pelican-themes

Themes for Pelican

pepytools

poltype

POLTYPE AMOEBA parameterization tool

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pycontact

Analysis of non-covalent interactions in MD trajectories

pymst

pyscf

Python module for quantum chemistry

python-setuptools-binary-blob

Test project to get a working setuptools setup.py script with a cmake-compiled binary blob