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Have md-agent use pqa to fill in parameters when applicable #27

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qcampbel opened this issue Sep 5, 2023 · 1 comment · Fixed by #91
Closed

Have md-agent use pqa to fill in parameters when applicable #27

qcampbel opened this issue Sep 5, 2023 · 1 comment · Fixed by #91
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enhancement New feature or request

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@qcampbel
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qcampbel commented Sep 5, 2023

Would be neat feature if we can get paperqa to fill in parameters for openMM setup. Right now, we manually have to type all parameters in our prompt for MRKL to run simulations.
@qcampbel qcampbel added the enhancement New feature or request label Dec 20, 2023
@SamCox822 SamCox822 linked a pull request Feb 26, 2024 that will close this issue
Pqa tool #91
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@SamCox822
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linking this to the paper-qa issue/PR. we may require some prompting, etc to make this work the way you describe, but in theory, adding pqa as a tool should close this issue

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Pqa tool ur-whitelab/MDCrow
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