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setup module | ||
============ | ||
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.. automodule:: setup | ||
:members: | ||
:undoc-members: | ||
:show-inheritance: |
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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 |
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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} | ||
} |
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html/_downloads/d67a679cb2e669df06832fe26664fc83/esp_tutorial.py
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from fireworks import LaunchPad | ||
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from mispr.gaussian.workflows.base.esp import get_esp_charges | ||
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lpad = LaunchPad.auto_load() | ||
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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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html/_downloads/fdd29a5720b48392c0789affcc4fb5e8/mispr_citation.bib
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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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