From a89ec2e603fdb133764d719f2c98a1e1c0d0b04a Mon Sep 17 00:00:00 2001 From: zulissimeta Date: Tue, 9 Apr 2024 14:46:59 +0000 Subject: [PATCH] deploy: 10e6750c34a93ba2c02a024477e744df336a9fa6 --- _autosummary/ocpmodels.models.gemnet.html | 3 - ...odels.gemnet.layers.atom_update_block.html | 618 ----------------- ...dels.models.gemnet.layers.base_layers.html | 6 +- ....models.gemnet.layers.embedding_block.html | 6 +- .../ocpmodels.models.gemnet.layers.html | 20 +- ...odels.gemnet.layers.interaction_block.html | 618 ----------------- .../ocpmodels.models.gemnet.utils.html | 639 ----------------- _autosummary/ocpmodels.models.gemnet_gp.html | 9 +- ...ls.gemnet_gp.layers.atom_update_block.html | 626 ----------------- ...s.models.gemnet_gp.layers.base_layers.html | 6 +- ...dels.gemnet_gp.layers.embedding_block.html | 6 +- .../ocpmodels.models.gemnet_gp.layers.html | 20 +- ...ls.gemnet_gp.layers.interaction_block.html | 618 ----------------- .../ocpmodels.models.gemnet_gp.utils.html | 639 ----------------- _autosummary/ocpmodels.models.gemnet_oc.html | 14 +- ...pmodels.models.gemnet_oc.initializers.html | 6 +- ....models.gemnet_oc.interaction_indices.html | 621 ----------------- .../ocpmodels.models.gemnet_oc.layers.html | 6 +- ...dels.gemnet_oc.layers.spherical_basis.html | 6 +- .../ocpmodels.models.gemnet_oc.utils.html | 648 ------------------ _autosummary/ocpmodels.models.painn.html | 15 +- .../ocpmodels.models.painn.utils.html | 618 ----------------- _autosummary/ocpmodels.models.scn.html | 6 +- ...models.gemnet.layers.atom_update_block.rst | 30 - ...models.gemnet.layers.interaction_block.rst | 30 - .../ocpmodels.models.gemnet.utils.rst | 37 - ...els.gemnet_gp.layers.atom_update_block.rst | 36 - ...els.gemnet_gp.layers.interaction_block.rst | 30 - .../ocpmodels.models.gemnet_gp.utils.rst | 37 - ...s.models.gemnet_oc.interaction_indices.rst | 31 - .../ocpmodels.models.gemnet_oc.utils.rst | 40 -- .../ocpmodels.models.painn.utils.rst | 30 - genindex.html | 85 +-- objects.inv | Bin 2209 -> 2031 bytes py-modindex.html | 45 -- searchindex.js | 2 +- 36 files changed, 54 insertions(+), 6153 deletions(-) delete mode 100644 _autosummary/ocpmodels.models.gemnet.layers.atom_update_block.html delete mode 100644 _autosummary/ocpmodels.models.gemnet.layers.interaction_block.html delete mode 100644 _autosummary/ocpmodels.models.gemnet.utils.html delete mode 100644 _autosummary/ocpmodels.models.gemnet_gp.layers.atom_update_block.html delete mode 100644 _autosummary/ocpmodels.models.gemnet_gp.layers.interaction_block.html delete mode 100644 _autosummary/ocpmodels.models.gemnet_gp.utils.html delete mode 100644 _autosummary/ocpmodels.models.gemnet_oc.interaction_indices.html delete mode 100644 _autosummary/ocpmodels.models.gemnet_oc.utils.html delete mode 100644 _autosummary/ocpmodels.models.painn.utils.html delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet.layers.atom_update_block.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet.layers.interaction_block.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet.utils.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet_gp.layers.atom_update_block.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet_gp.layers.interaction_block.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet_gp.utils.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet_oc.interaction_indices.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.gemnet_oc.utils.rst delete mode 100644 _sources/_autosummary/ocpmodels.models.painn.utils.rst diff --git a/_autosummary/ocpmodels.models.gemnet.html b/_autosummary/ocpmodels.models.gemnet.html index 5ae7980a6..9ceb301f0 100644 --- a/_autosummary/ocpmodels.models.gemnet.html +++ b/_autosummary/ocpmodels.models.gemnet.html @@ -502,9 +502,6 @@

ocpmodels.models.gemnet

ocpmodels.models.gemnet.layers

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ocpmodels.models.gemnet.utils

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Copyright (c) Facebook, Inc.

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ocpmodels.models.gemnet.layers.atom_update_block#

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Copyright (c) Facebook, Inc. and its affiliates.

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This source code is licensed under the MIT license found in the -LICENSE file in the root directory of this source tree.

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Classes

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AtomUpdateBlock(emb_size_atom, ...[, ...])

Aggregate the message embeddings of the atoms

OutputBlock(emb_size_atom, emb_size_edge, ...)

Combines the atom update block and subsequent final dense layer.

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ocpmodels.models.gemnet.layers

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ocpmodels.models.gemnet_gp

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Classes

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ocpmodels.models.gemnet.layers.atom_update_block

ocpmodels.models.gemnet.layers.base_layers

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ocpmodels.models.gemnet.layers.base_layers

ocpmodels.models.gemnet.layers.basis_utils

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet.layers.basis_utils

ocpmodels.models.gemnet.layers.efficient

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet.layers.efficient

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet.layers.embedding_block

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ocpmodels.models.gemnet.layers.interaction_block

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InteractionBlockTripletsOnly(emb_size_atom, ...)

Interaction block for GemNet-T/dT.

TripletInteraction(emb_size_edge, ...[, ...])

Triplet-based message passing block.

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Functions

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calculate_interatomic_vectors(R, id_s, id_t, ...)

Calculate the vectors connecting the given atom pairs, considering offsets from periodic boundary conditions (PBC).

inner_product_normalized(x, y)

Calculate the inner product between the given normalized vectors, giving a result between -1 and 1.

mask_neighbors(neighbors, edge_mask)

ragged_range(sizes)

Multiple concatenated ranges.

read_json(path)

read_value_json(path, key)

repeat_blocks(sizes, repeats[, ...])

Repeat blocks of indices.

update_json(path, data)

write_json(path, data)

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ocpmodels.models.gemnet_gp.layers

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scatter_sum(src, index[, dim, out, dim_size])

Clone of torch_scatter.scatter_sum but without in-place operations

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AtomUpdateBlock(emb_size_atom, ...[, ...])

Aggregate the message embeddings of the atoms

OutputBlock(emb_size_atom, emb_size_edge, ...)

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ocpmodels.models.gemnet_oc

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ocpmodels.models.gemnet_gp.layers.interaction_block#

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Classes

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ocpmodels.models.gemnet_gp.layers.atom_update_block

ocpmodels.models.gemnet_gp.layers.base_layers

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet_gp.layers.base_layers

ocpmodels.models.gemnet_gp.layers.basis_utils

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet_gp.layers.basis_utils

ocpmodels.models.gemnet_gp.layers.efficient

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet_gp.layers.efficient

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet_gp.layers.embedding_block

Copyright (c) Facebook, Inc.

ocpmodels.models.gemnet_gp.layers.interaction_block

ocpmodels.models.gemnet_gp.layers.embedding_block

Copyright (c) Facebook, Inc.
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InteractionBlockTripletsOnly(emb_size_atom, ...)

Interaction block for GemNet-T/dT.

TripletInteraction(emb_size_edge, ...[, ...])

Triplet-based message passing block.

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ocpmodels.models.gemnet_gp.utils#

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Copyright (c) Facebook, Inc. and its affiliates.

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Functions

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calculate_interatomic_vectors(R, id_s, id_t, ...)

Calculate the vectors connecting the given atom pairs, considering offsets from periodic boundary conditions (PBC).

inner_product_normalized(x, y)

Calculate the inner product between the given normalized vectors, giving a result between -1 and 1.

mask_neighbors(neighbors, edge_mask)

ragged_range(sizes)

Multiple concatenated ranges.

read_json(path)

read_value_json(path, key)

repeat_blocks(sizes, repeats[, ...])

Repeat blocks of indices.

update_json(path, data)

write_json(path, data)

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ocpmodels.models.gemnet_oc

ocpmodels.models.gemnet_oc.initializers

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Copyright (c) Facebook, Inc.

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ocpmodels.models.gemnet_oc.layers

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ocpmodels.models.gemnet_oc.utils

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ocpmodels.models.gemnet_oc

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get_mixed_triplets(graph_in, graph_out, ...)

Get all output edges (ingoing or outgoing) for each incoming edge.

get_quadruplets(main_graph, qint_graph, ...)

Get all d->b for each edge c->a and connection b->a Careful about periodic images! Separate interaction cutoff not supported.

get_triplets(graph, num_atoms)

Get all input edges b->a for each output edge c->a.

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ocpmodels.models.gemnet_oc.layers

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ocpmodels.models.gemnet_oc.interaction_indices

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ocpmodels.models.gemnet_oc.initializers

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ocpmodels.models.gemnet_oc.layers.spherical_basis

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ocpmodels.models.gemnet_oc.utils

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ocpmodels.models.painn

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calculate_interatomic_vectors(R, id_s, id_t, ...)

Calculate the vectors connecting the given atom pairs, considering offsets from periodic boundary conditions (PBC).

get_angle(R_ac, R_ab)

Calculate angles between atoms c -> a <- b.

get_edge_id(edge_idx, cell_offsets, num_atoms)

get_inner_idx(idx, dim_size)

Assign an inner index to each element (neighbor) with the same index.

get_neighbor_order(num_atoms, index, ...)

Give a mask that filters out edges so that each atom has at most max_num_neighbors_threshold neighbors.

get_projected_angle(R_ab, P_n[, eps])

Project the vector R_ab onto a plane with normal vector P_n, then calculate the angle w.r.t.

inner_product_clamped(x, y)

Calculate the inner product between the given normalized vectors, giving a result between -1 and 1.

mask_neighbors(neighbors, edge_mask)

masked_select_sparsetensor_flat(src, mask)

ragged_range(sizes)

Multiple concatenated ranges.

repeat_blocks(sizes, repeats[, ...])

Repeat blocks of indices.

vector_rejection(R_ab, P_n)

Project the vector R_ab onto a plane with normal vector P_n.

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get_edge_id(edge_idx, cell_offsets, num_atoms)

repeat_blocks(sizes, repeats[, ...])

Repeat blocks of indices.

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      Python Module Index

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      Python Module Index

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      Python Module Index

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      Python Module Index

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      Python Module Index

          ocpmodels.models.gemnet_oc.initializers - - -     - ocpmodels.models.gemnet_oc.interaction_indices -     @@ -672,21 +637,11 @@

      Python Module Index

          ocpmodels.models.gemnet_oc.layers.spherical_basis - - -     - ocpmodels.models.gemnet_oc.utils -     ocpmodels.models.painn - - -     - ocpmodels.models.painn.utils -     diff --git a/searchindex.js b/searchindex.js index 6de2ec1ae..5025e562a 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["_autosummary/ocpmodels", "_autosummary/ocpmodels.common", "_autosummary/ocpmodels.common.distutils", "_autosummary/ocpmodels.common.flags", "_autosummary/ocpmodels.common.gp_utils", "_autosummary/ocpmodels.common.logger", "_autosummary/ocpmodels.common.model_registry", "_autosummary/ocpmodels.common.registry", "_autosummary/ocpmodels.common.relaxation", "_autosummary/ocpmodels.common.relaxation.optimizers", "_autosummary/ocpmodels.common.typing", "_autosummary/ocpmodels.models", "_autosummary/ocpmodels.models.gemnet", "_autosummary/ocpmodels.models.gemnet.initializers", "_autosummary/ocpmodels.models.gemnet.layers", 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"module-ocpmodels.modules.scaling.util"]], "API documentation": [[62, "api-documentation"]], "Frequently Asked Questions": [[63, "frequently-asked-questions"]], "Models": [[63, "models"], [84, "models"]], "Are predictions from OCP models deterministic?": [[63, "are-predictions-from-ocp-models-deterministic"]], "How do I train a model on OC20 total energies?": [[63, "how-do-i-train-a-model-on-oc20-total-energies"]], "I\u2019m trying to run GemNet-OC / GemNet-dT, but it throws an error that scaling factors are not fitted. What should I do?": [[63, "i-m-trying-to-run-gemnet-oc-gemnet-dt-but-it-throws-an-error-that-scaling-factors-are-not-fitted-what-should-i-do"]], "I\u2019m trying to run GemNet-OC on my data, but it errors out on sph_basis = self.spherical_basis(cos\u03c6_cab, \u03b8_cabd).": [[63, "i-m-trying-to-run-gemnet-oc-on-my-data-but-it-errors-out-on-sph-basis-self-spherical-basis-cos-cab-cabd"]], "Installation": [[64, "installation"], [67, "installation"]], "GPU machines": [[64, "gpu-machines"]], "CPU-only machines": [[64, "cpu-only-machines"]], "License": [[65, "license"], [67, "license"]], "Pretrained OCP models": [[66, "pretrained-ocp-models"]], "Open Catalyst 2020 (OC20)": [[66, "open-catalyst-2020-oc20"], [69, "open-catalyst-2020-oc20"]], "S2EF models: optimized for EFwT": [[66, "s2ef-models-optimized-for-efwt"]], "S2EF models: optimized for force only": [[66, "s2ef-models-optimized-for-force-only"]], "IS2RE models": [[66, "is2re-models"]], "Open Catalyst 2022 (OC22)": [[66, 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