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Removing ignite #354

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merged 3 commits into from
Nov 5, 2019
Merged

Removing ignite #354

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1ef3af9
Remove ignite
zasdfgbnm Nov 5, 2019
dfbb49c
remove neurochem-test
zasdfgbnm Nov 5, 2019
5a984e5
remove cache-aev
zasdfgbnm Nov 5, 2019
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2 changes: 1 addition & 1 deletion .github/workflows/deploy-docs.yml
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Expand Up @@ -22,7 +22,7 @@ jobs:
- name: Install dependencies
run: |
ci/install_dependencies.sh
pip install h5py pytorch-ignite tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery
pip install h5py tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery
pip install .
- name: Download data files
run: ./download.sh
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2 changes: 1 addition & 1 deletion .github/workflows/docs.yml
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Expand Up @@ -20,7 +20,7 @@ jobs:
- name: Install dependencies
run: |
ci/install_dependencies.sh
pip install h5py pytorch-ignite tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery
pip install h5py tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery
pip install .
- name: Download data files
run: ./download.sh
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4 changes: 0 additions & 4 deletions .github/workflows/tools.yml
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Expand Up @@ -31,9 +31,5 @@ jobs:
run: pip install h5py
- name: COMP6 Benchmark
run: python tools/comp6.py dataset/COMP6/COMP6v1/s66x8
- name: Install more dependencies
run: pip install pytorch-ignite
- name: Training Benchmark
run: python tools/training-benchmark.py dataset/ani1-up_to_gdb4/ani_gdb_s01.h5
- name: NeuroChem Test
run: python tools/neurochem-test.py dataset/ani1-up_to_gdb4/ani_gdb_s01.h5
2 changes: 1 addition & 1 deletion .github/workflows/unittest.yml
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Expand Up @@ -12,7 +12,7 @@ jobs:
python-version: [3.6, 3.7]
test-filenames: [
test_aev.py, test_aev_benzene_md.py, test_aev_nist.py, test_aev_tripeptide_md.py,
test_data_new.py, test_ignite.py, test_utils.py, test_ase.py, test_energies.py,
test_data_new.py, test_utils.py, test_ase.py, test_energies.py,
test_neurochem.py, test_vibrational.py, test_ensemble.py, test_padding.py,
test_data.py, test_forces.py, test_structure_optim.py, test_jit_builtin_models.py]

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15 changes: 0 additions & 15 deletions docs/api.rst
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Expand Up @@ -77,18 +77,3 @@ TorchANI Optimizater

.. automodule:: torchani.optim
.. autoclass:: torchani.optim.AdamW


Ignite Helpers
==============

.. automodule:: torchani.ignite
.. autoclass:: torchani.ignite.Container
:members:
.. autoclass:: torchani.ignite.DictLoss
.. autoclass:: torchani.ignite.PerAtomDictLoss
.. autoclass:: torchani.ignite.TransformedLoss
.. autofunction:: torchani.ignite.MSELoss
.. autoclass:: torchani.ignite.DictMetric
.. autofunction:: torchani.ignite.RMSEMetric
.. autofunction:: torchani.ignite.MaxAEMetric
1 change: 0 additions & 1 deletion docs/index.rst
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Expand Up @@ -22,7 +22,6 @@ Welcome to TorchANI's documentation!
examples/nnp_training
examples/nnp_training_force
examples/nnp_training_ignite
examples/cache_aev
examples/neurochem_trainer

.. toctree::
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172 changes: 0 additions & 172 deletions examples/cache_aev.py
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3 changes: 1 addition & 2 deletions examples/nnp_training.py
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Expand Up @@ -40,8 +40,7 @@
# .. note::
#
# Besides defining these hyperparameters programmatically,
# :mod:`torchani.neurochem` provide tools to read them from file. See also
# :ref:`training-example-ignite` for an example of usage.
# :mod:`torchani.neurochem` provide tools to read them from file.
#
# .. _rHCNO-5.2R_16-3.5A_a4-8.params:
# https://github.com/aiqm/torchani/blob/master/torchani/resources/ani-1x_8x/rHCNO-5.2R_16-3.5A_a4-8.params
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