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small fixes in lammps tutorial
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stefaanhessmann committed Mar 3, 2023
1 parent 3362da6 commit 348c774
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5 changes: 3 additions & 2 deletions examples/howtos/lammps.rst
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Expand Up @@ -58,11 +58,12 @@ If you have downloaded the schnetpack repository from Github, move to::
cd spk_lammps
wget https://raw.githubusercontent.com/atomistic-machine-learning/schnetpack/master/interfaces/lammps/pair_schnetpack.cpp
wget https://raw.githubusercontent.com/atomistic-machine-learning/schnetpack/master/interfaces/lammps/pair_schnetpack.h
wget https://raw.githubusercontent.com/atomistic-machine-learning/schnetpack/master/interfaces/lammps/patch_lammps
wget https://raw.githubusercontent.com/atomistic-machine-learning/schnetpack/master/interfaces/lammps/patch_lammps.sh
chmod u+x patch_lammps.sh

Now we can run the patching script::

patch_lammps <path/to/lammps>/lammps/src
./patch_lammps.sh <path/to/lammps>

Configure LAMMPS
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