Pinned Repositories
adcc
adcc: Seamlessly connect your program to ADC
adc_excipol_data
Results for the manuscript on excited state polarizabilities with ADC/ISR
cppe
C++ and Python library for Polarizable Embedding
cppe_examples
Polarizable Embedding (PE) example calculations using the CPPE library
fmmgen
Automatic code generation of Fast Multipole and Barnes-Hut operators
orcaviewer
Tcl plugin for VMD to facilitate analysis of Orca outputs in VMD
orcavmd
Orca plugin for VMD
pycontact
Analysis of non-covalent interactions in MD trajectories
responsefun
Fun with Response Functions
taco
FDE wrapper library
maxscheurer's Repositories
maxscheurer/pycontact
Analysis of non-covalent interactions in MD trajectories
maxscheurer/cppe
C++ and Python library for Polarizable Embedding
maxscheurer/responsefun
Fun with Response Functions
maxscheurer/adc_excipol_data
Results for the manuscript on excited state polarizabilities with ADC/ISR
maxscheurer/taco
FDE wrapper library
maxscheurer/fmmgen
Automatic code generation of Fast Multipole and Barnes-Hut operators
maxscheurer/adcc
maxscheurer/adcc-feedstock
A conda-smithy repository for adcc.
maxscheurer/cppe_examples
Polarizable Embedding (PE) example calculations using the CPPE library
maxscheurer/alis
Arch Linux Install Script (alis) installs unattended, automated and customized Arch Linux system.
maxscheurer/bibpy
Helper scripts for bibtex files, journal abbreviations, etc.
maxscheurer/cclib
Parsers and algorithms for computational chemistry logfiles
maxscheurer/conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
maxscheurer/cppe-feedstock
A conda-smithy repository for cppe.
maxscheurer/crest-feedstock
A conda-smithy repository for crest.
maxscheurer/fmm
maxscheurer/libtensorlight-feedstock
A conda-smithy repository for libtensorlight.
maxscheurer/Molly.jl
Molecular simulation in Julia
maxscheurer/nest
Nest Pelican Template
maxscheurer/notmyidea-mfh
A theme for pelican based on notmyidea-cms
maxscheurer/pdaggerq
maxscheurer/pe_fmm
Repository for PE FMM paper
maxscheurer/pelican-themes
Themes for Pelican
maxscheurer/pepytools
maxscheurer/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
maxscheurer/pyscf
Python module for quantum chemistry
maxscheurer/python-setuptools-binary-blob
Test project to get a working setuptools setup.py script with a cmake-compiled binary blob
maxscheurer/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
maxscheurer/responsefun-feedstock
A conda-smithy repository for responsefun.
maxscheurer/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks