Added uf3 details to Commands_pair, Packages_details and Packages_list

This commit is contained in:
Ajinkya Hire
2024-03-26 12:34:29 -04:00
parent b2809996b8
commit 4e95db1bb7
3 changed files with 32 additions and 0 deletions

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@ -302,6 +302,7 @@ OPT.
* :doc:`tip4p/long/soft (o) <pair_fep_soft>` * :doc:`tip4p/long/soft (o) <pair_fep_soft>`
* :doc:`tri/lj <pair_tri_lj>` * :doc:`tri/lj <pair_tri_lj>`
* :doc:`ufm (got) <pair_ufm>` * :doc:`ufm (got) <pair_ufm>`
* :doc:`uf3 (k) <pair_uf3>`
* :doc:`vashishta (gko) <pair_vashishta>` * :doc:`vashishta (gko) <pair_vashishta>`
* :doc:`vashishta/table (o) <pair_vashishta>` * :doc:`vashishta/table (o) <pair_vashishta>`
* :doc:`wf/cut <pair_wf_cut>` * :doc:`wf/cut <pair_wf_cut>`

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@ -84,6 +84,7 @@ page gives those details.
* :ref:`ML-QUIP <PKG-ML-QUIP>` * :ref:`ML-QUIP <PKG-ML-QUIP>`
* :ref:`ML-RANN <PKG-ML-RANN>` * :ref:`ML-RANN <PKG-ML-RANN>`
* :ref:`ML-SNAP <PKG-ML-SNAP>` * :ref:`ML-SNAP <PKG-ML-SNAP>`
* :ref:`ML-UF3 <PKG-ML-UF3>`
* :ref:`MOFFF <PKG-MOFFF>` * :ref:`MOFFF <PKG-MOFFF>`
* :ref:`MOLECULE <PKG-MOLECULE>` * :ref:`MOLECULE <PKG-MOLECULE>`
* :ref:`MOLFILE <PKG-MOLFILE>` * :ref:`MOLFILE <PKG-MOLFILE>`
@ -1925,6 +1926,31 @@ computes which analyze attributes of the potential.
---------- ----------
.. _PKG-ML-UF3:
ML-UF3 package
--------------
**Contents:**
A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a
methodology for deriving a highly accurate classical potential which is fast to
evaluate and is fitted to a large archives of quantum mechanical (DFT) data.
The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and
3-body interactions.
**Authors:** Ajinkya C Hire (University of Florida),
Hendrik Krass (University of Constance),
Matthias Rupp (Luxembourg Institute of Science and Technology),
Richard Hennig (University of Florida)
**Supporting info:**
* src/ML-UF3: filenames -> commands
* :doc:`pair_style uf3 <pair_uf3>`
* examples/uf3
* https://github.com/uf3/uf3
.. _PKG-MOFFF: .. _PKG-MOFFF:
MOFFF package MOFFF package

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@ -318,6 +318,11 @@ whether an extra library is needed to build and use the package:
- :doc:`pair_style snap <pair_snap>` - :doc:`pair_style snap <pair_snap>`
- snap - snap
- no - no
* - :ref:`ML-UF3 <PKG-ML-UF3>`
- quantum-fitted ultra fast potentials
- :doc:`pair_style uf3 <pair_uf3>`
- uf3
- no
* - :ref:`MOFFF <PKG-MOFFF>` * - :ref:`MOFFF <PKG-MOFFF>`
- styles for `MOF-FF <MOFplus_>`_ force field - styles for `MOF-FF <MOFplus_>`_ force field
- :doc:`pair_style buck6d/coul/gauss <pair_buck6d_coul_gauss>` - :doc:`pair_style buck6d/coul/gauss <pair_buck6d_coul_gauss>`