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Update PET-MAD example to PET-MAD v1.1.0rc4 #129

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Merged
merged 4 commits into from
Apr 30, 2025
Merged

Update PET-MAD example to PET-MAD v1.1.0rc4 #129

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ad8f0f7
Updated versions to PET-MAD v1.1.0rc4
abmazitov Apr 29, 2025
0ceb05b
Explicit pinning not working on Linux it seems
ceriottm Apr 29, 2025
40cd354
Changed the order of export to avoid weird bug
ceriottm Apr 30, 2025
a77c770
Fix (?) periodic hamiltonian
ceriottm Apr 30, 2025
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8 changes: 1 addition & 7 deletions examples/periodic-hamiltonian/environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -11,13 +11,7 @@ dependencies:
- ase==3.22.1
- seekpath
- requests
- metatensor
- metatensor-core
- metatensor-learn
- metatensor-operations
- metatensor-torch
- --extra-index-url https://download.pytorch.org/whl/cpu
- rascaline-torch @ git+https://github.com/luthaf/rascaline@3450bc4d609aee87ab73648b059536baa97d15ac#subdirectory=python/rascaline-torch
- --extra-index-url https://download.pytorch.org/whl/cpu
- lightning
- xitorch
- keras_core
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2 changes: 0 additions & 2 deletions examples/pet-mad/environment.yml
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Expand Up @@ -4,9 +4,7 @@ channels:
dependencies:
- python=3.12
- lammps-metatensor=*=cpu*nompi*
- libtorch=*=cpu*mkl*
- pet-mad
- python-metatensor-torch=0.7.6
- pip
- pip:
- ase
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20 changes: 7 additions & 13 deletions examples/pet-mad/pet-mad.py
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Expand Up @@ -140,6 +140,13 @@

calculator = PETMADCalculator(version="latest", device="cpu")

# %%
#
# The model can also be exported in a format that can be used with
# external MD engines. This is done by saving the model to a file,
# which includes the model architecture and weights.

calculator.model.save("pet-mad-latest.pt")

# %%
#
Expand Down Expand Up @@ -380,19 +387,6 @@
# without having to introduce vacancies or wait for the
# very long time scale needed for diffusion.

# %%
#
# Before starting the simulations with MD engines, it is important
# to export the model to a format that can be used by the engine.
# This is done by saving the model to a file, which includes the
# model weights and the compiled extensions. We use the ``collect_extensions``
# argument to save the compiled extensions to disk. These extensions ensure that
# the model remains self-contained and can be executed without requiring the
# original Python or C++ source code. In particular, this is necessary for
# the LAMMPS interface to work because it has no access to the Python code.

calculator.model.save("pet-mad-latest.pt", collect_extensions="extensions")


# %%
#
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