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Merge pull request #77 from CompPhysVienna/4G-HDNNP-prediction
4G-HDNNP Prediction and LAMMPS interface
2 parents 61daa0d + d9c7790 commit 29b9c9f

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‎.github/workflows/n2p2-ci.yaml‎

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sudo apt install openmpi-bin libopenmpi-dev
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# BLAS
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sudo apt install libblas3 libblas-dev
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# OpenBLAS
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sudo apt install libopenblas0 libopenblas-dev
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# Eigen library
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sudo apt install libeigen3-dev
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# GSL library
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sudo apt install libgsl-dev
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sudo apt install libgsl-dev libgslcblas0
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# Tests
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# Boost Test for C++ testing

‎AUTHORS.rst‎

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* Polynomial symmetry functions (`libnnp/Sym(Fnc/Grp)(Base)Comp...`): Martin P.
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Bircher and Andreas Singraber
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* 4G-HDNNP training/prediction implementation in n2p2: Philipp Misof
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* 4G-HDNNP prediction implementation in LAMMPS+n2p2: Emir Kocer

‎CHANGELOG.rst‎

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New features
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^^^^^^^^^^^^
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* 4G-HDNNPs training/prediction in n2p2.
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* 4G-HDNNPs training/prediction in n2p2 (Philipp Misof).
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* 4G-HDNNPs prediction in LAMMPS+n2p2 (Emir Kocer).
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Version 2.3.0 - 2024-11-23
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--------------------------

‎examples/interface-LAMMPS/AlAuMgO_4G/AlAuMgO.data‎

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MgO with Al/Au, first structure from input.data (wrapped into box)
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110 atoms
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4 atom types
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0.0 1.7097166001000002E+01 xlo xhi
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0.0 1.7097166001000002E+01 ylo yhi
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0.0 5.0000000000999997E+01 zlo zhi
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Atoms
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‎examples/interface-LAMMPS/AlAuMgO_4G/AlAuMgO.data-n2p2‎

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MgO with Al/Au, first structure from input.data (wrapped into box)
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110 atoms
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4 atom types
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#0.0 1.7097166001000002E+01 xlo xhi
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#0.0 1.7097166001000002E+01 ylo yhi
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#0.0 5.0000000000999997E+01 zlo zhi
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-1.0 1.6097166001000002E+01 xlo xhi
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-1.0 1.6097166001000002E+01 ylo yhi
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-1.0 4.0000000000999997E+01 zlo zhi
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Atoms
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