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lammps/examples/pod
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exapde ec5f5ff057 Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
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GaN
update pod
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HfB2
Update pod examples
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InP
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Mo
Update pod examples
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Ta
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
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coefficients.txt
update pod
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data.txt
pod update
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in.podfit
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pod.txt
pod update
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README.md
Move README to examples
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training_analysis.txt
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training_errors.txt
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README.md

Compile LAMMPS/POD

  1. go to lammps directory
  2. mkdir build
  3. cd build
  4. cmake -C ../cmake/presets/basic.cmake -D BUILD_SHARED_LIBS=on -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on -D PKG_ML-POD=on ../cmake
  5. cmake --build .

Run an example to fit a POD potential for Tantalum element

  1. Go to lammps/examples/pod/Ta directory
  2. ../../../build/lmp -in in.podfit -sc tmp

Run an example to fit a POD potential for InP compound

  1. Go to lammps/examples/pod/InP directory
  2. ../../../build/lmp -in in.podfit -sc tmp

Run an example to fit a POD potential for GaN compound

  1. Go to lammps/examples/pod/GaN directory
  2. ../../../build/lmp -in in.podfit -sc tmp