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adcc: Seamlessly connect your program to ADC
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adcc
docs
examples Binder environment Jan 5, 2020
extension
scripts Add confirmation message Nov 13, 2019
templates
.coveragerc Restructure Travis and add coverage recording Oct 27, 2019
.gitignore
.gitmodules Use adcc-testdata repository to generate testdata Oct 3, 2019
.travis.yml
LICENSE Change licence GPL -> LGPL 3.0 Oct 23, 2019
LICENSE_adccore
MANIFEST.in Remove further references to ctx Nov 9, 2019
README.md
environment.yml
requirements.txt Setuptools-based installation Feb 13, 2019
run_tests.sh
setup.cfg
setup.py Extension compilation fixes Feb 12, 2020

README.md

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adcc: Seamlessly connect your program to ADC

license pypi anaconda Documentation Binder Travis DOI

adcc (ADC-connect) is a python-based framework for performing the calculation of molecular spectra and electronically excited states based upon the algebraic-diagrammatic construction (ADC) approach.

Arbitrary host programs may be used to supply a self-consistent field (SCF) reference to start off the ADC calculation. Currently adcc comes with ready-to-use interfaces to four programs, namely pyscf, psi4, VeloxChem or molsturm. Adding other SCF codes or starting a calculation from statically computed data can be easily achieved.

Try adcc in your browser at https://try.adc-connect.org or take a look at the adcc documentation for more details and installation instructions.

Citation

Paper:
Code: DOI

If you use adcc, please cite our paper in WIREs Computational Molecular Science. A preprint can be found on HAL or on arXiv.

Licence note

The adcc source code contained in this repository is released under the GNU General Public License v3 (GPLv3). This license does, however, not apply to the binary adccore.so file (on Linux) or adccore.dylib file (on macOS) distributed inside the folder /adcc/lib/ of the adcc release tarball. For its licensing terms, see LICENSE_adccore.

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