Added uf3 details to Commands_pair, Packages_details and Packages_list
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@ -302,6 +302,7 @@ OPT.
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* :doc:`tip4p/long/soft (o) <pair_fep_soft>`
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* :doc:`tri/lj <pair_tri_lj>`
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* :doc:`ufm (got) <pair_ufm>`
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* :doc:`uf3 (k) <pair_uf3>`
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* :doc:`vashishta (gko) <pair_vashishta>`
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* :doc:`vashishta/table (o) <pair_vashishta>`
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* :doc:`wf/cut <pair_wf_cut>`
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@ -84,6 +84,7 @@ page gives those details.
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* :ref:`ML-QUIP <PKG-ML-QUIP>`
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* :ref:`ML-RANN <PKG-ML-RANN>`
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* :ref:`ML-SNAP <PKG-ML-SNAP>`
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* :ref:`ML-UF3 <PKG-ML-UF3>`
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* :ref:`MOFFF <PKG-MOFFF>`
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* :ref:`MOLECULE <PKG-MOLECULE>`
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* :ref:`MOLFILE <PKG-MOLFILE>`
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@ -1925,6 +1926,31 @@ computes which analyze attributes of the potential.
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----------
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.. _PKG-ML-UF3:
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ML-UF3 package
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--------------
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**Contents:**
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A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a
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methodology for deriving a highly accurate classical potential which is fast to
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evaluate and is fitted to a large archives of quantum mechanical (DFT) data.
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The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and
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3-body interactions.
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**Authors:** Ajinkya C Hire (University of Florida),
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Hendrik Krass (University of Constance),
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Matthias Rupp (Luxembourg Institute of Science and Technology),
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Richard Hennig (University of Florida)
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**Supporting info:**
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* src/ML-UF3: filenames -> commands
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* :doc:`pair_style uf3 <pair_uf3>`
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* examples/uf3
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* https://github.com/uf3/uf3
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.. _PKG-MOFFF:
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MOFFF package
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@ -318,6 +318,11 @@ whether an extra library is needed to build and use the package:
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- :doc:`pair_style snap <pair_snap>`
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- snap
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- no
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* - :ref:`ML-UF3 <PKG-ML-UF3>`
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- quantum-fitted ultra fast potentials
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- :doc:`pair_style uf3 <pair_uf3>`
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- uf3
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- no
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* - :ref:`MOFFF <PKG-MOFFF>`
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- styles for `MOF-FF <MOFplus_>`_ force field
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- :doc:`pair_style buck6d/coul/gauss <pair_buck6d_coul_gauss>`
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