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""".. include:: ../README.md""" # noqa: D400
from __future__ import annotations
__docformat__ = "restructuredtext"
from importlib.metadata import version
from overreact.api import (
get_enthalpies,
get_entropies,
get_freeenergies,
get_internal_energies,
get_k,
get_kappa,
)
from overreact.core import (
Scheme,
get_transition_states,
is_transition_state,
parse_reactions,
unparse_reactions,
)
from overreact.io import parse_compounds, parse_model
from overreact.simulate import get_bias, get_dydt, get_fixed_scheme, get_y
from overreact.thermo import change_reference_state, get_delta, get_reaction_entropies
__all__ = [
"Scheme",
"change_reference_state",
"get_bias",
"get_delta",
"get_dydt",
"get_enthalpies",
"get_entropies",
"get_fixed_scheme",
"get_freeenergies",
"get_internal_energies",
"get_k",
"get_kappa",
"get_reaction_entropies",
"get_transition_states",
"get_y",
"is_transition_state",
"parse_compounds",
"parse_model",
"parse_reactions",
"unparse_reactions",
]
__version__ = version(__name__)
__license__ = "MIT" # I'm too lazy to get it from setup.py...
__headline__ = "馃搱 Create and analyze chemical microkinetic models built from computational chemistry data."
__url_repo__ = "https://github.com/geem-lab/overreact"
__url_issues__ = f"{__url_repo__}/issues"
__url_discussions__ = f"{__url_repo__}/discussions"
__url_pypi__ = "https://pypi.org/project/overreact/"
__url_guide__ = "https://geem-lab.github.io/overreact-guide/"
__doi__ = "10.1002/jcc.26861"
__zenodo_doi__ = "10.5281/zenodo.7865357"
__citations__ = ( # TODO(schneiderfelipe): read from CITATION.bib
r"""
@article{overreact_paper2022,
title = {Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions},
author = {Schneider, Felipe S. S. and Caramori, Giovanni F.},
year = {2022},
month = {Apr},
journal = {Journal of Computational Chemistry},
publisher = {Wiley},
volume = {44},
number = {3},
pages = {209-217},
doi = {DOI_PLACEHOLDER},
issn = {1096-987x},
url = {http://dx.doi.org/DOI_PLACEHOLDER},
}
@software{overreact_software2021,
title = {geem-lab/overreact: vVERSION_PLACEHOLDER \vert{} Zenodo},
author = {Felipe S. S. Schneider and Let\'{\i}cia M. P. Madureira and Giovanni F. Caramori},
year = {2023},
month = {Jan},
publisher = {Zenodo},
doi = {ZENODO_DOI_PLACEHOLDER},
url = {https://doi.org/ZENODO_DOI_PLACEHOLDER},
version = {vVERSION_PLACEHOLDER},
howpublished = {\url{URL_REPO_PLACEHOLDER}},
}
""".replace(
"ZENODO_DOI_PLACEHOLDER",
__zenodo_doi__,
)
.replace("DOI_PLACEHOLDER", __doi__)
.replace("URL_REPO_PLACEHOLDER", __url_repo__)
.replace("VERSION_PLACEHOLDER", __version__)
)