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rashatwi committed Apr 19, 2024
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7 changes: 7 additions & 0 deletions docs/source/setup.rst
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setup module
============

.. automodule:: setup
:members:
:undoc-members:
:show-inheritance:
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4 changes: 4 additions & 0 deletions html/.buildinfo
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: 53aa0c497316ff79c248f7e4f876c526
tags: 645f666f9bcd5a90fca523b33c5a78b7
10 changes: 10 additions & 0 deletions html/_downloads/06920989aa58eec95718018206509e48/nmr_citation.bib
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@article{atwi2022automated,
title={An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions},
author={Atwi, Rasha and Chen, Ying and Han, Kee Sung and Mueller, Karl T and Murugesan, Vijayakumar and Rajput, Nav Nidhi},
journal={Nature Computational Science},
volume={2},
number={2},
pages={112--122},
year={2022},
publisher={Nature Publishing Group}
}
16 changes: 16 additions & 0 deletions html/_downloads/d67a679cb2e669df06832fe26664fc83/esp_tutorial.py
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from fireworks import LaunchPad

from mispr.gaussian.workflows.base.esp import get_esp_charges

lpad = LaunchPad.auto_load()

wf, _ = get_esp_charges(
mol_operation_type="get_from_pubchem", # (1)!
mol="monoglyme",
format_chk=True,
save_to_db=True,
save_to_file=True,
additional_prop_doc_fields={"name": "monoglyme"},
tag="mispr_tutorial",
)
lpad.add_wf(wf) # (2)!
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@article{atwi2022mispr,
title={MISPR: An automated infrastructure for high-throughput DFT and MD simulations},
author={Atwi, Rasha and Bliss, Matthew and Makeev, Maxim and Rajput, Nav Nidhi},
year={2022}
}
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