Merge branch 'main' into patch-5

Author: Andrew-S-Rosen

.github/release-drafter-data-odac.yml

@@ -0,0 +1,37 @@
+include-paths:
+  - src/fairchem/data/odac
+  - packages/fairchem-data-odac
+tag-prefix: fairchem_data_odac
+tag-template: 'fairchem_data_odac-$RESOLVED_VERSION'
+name-template: 'fairchem_data_odac-$RESOLVED_VERSION'
+exclude-contributors: [github-actions]
+categories:
+  - title: New Features / Enhancements
+    labels: [enhancement]
+  - title: Bug Fixes
+    labels: [bug]
+  - title: Documentation
+    labels: [documentation]
+  - title: Tests
+    labels: [test]
+  - title: Deprecations
+    labels: [deprecation]
+  - title: Dependencies
+    labels: [dependencies]
+  - title: Other Changes
+    labels: ["*"]
+version-resolver:
+  major:
+    labels:
+      - 'major'
+  minor:
+    labels:
+      - 'minor'
+  patch:
+    labels:
+      - 'patch'
+  default: patch
+template: |
+  ## What's Changed
+
+  $CHANGES

.github/workflows/build.yml

@@ -26,7 +26,7 @@ jobs:
       - name: Build
         run: |
           # add packages that are supposed to be built to this list
-          for package in fairchem-core fairchem-data-oc fairchem-demo-ocpapi fairchem-applications-cattsunami fairchem-data-omol fairchem-data-omat fairchem-data-omc fairchem-lammps
+          for package in fairchem-core fairchem-data-oc fairchem-demo-ocpapi fairchem-applications-cattsunami fairchem-data-omol fairchem-data-omat fairchem-data-omc fairchem-data-odac fairchem-lammps
           do
             pushd packages/$package
             hatch build
@@ -76,3 +76,9 @@ jobs:
         with:
           name: dist-data-omc
           path: dist-data-omc/*
+
+      - name: Upload odac artifact
+        uses: actions/upload-artifact@v7
+        with:
+          name: dist-data-odac
+          path: dist-data-odac/*

.github/workflows/release-drafter-data-odac.yml

@@ -0,0 +1,28 @@
+name: Release Drafter - fairchem-data-odac
+
+on:
+  push:
+    branches:
+      - main
+    paths:
+      - 'src/fairchem/data/odac/**'
+      - 'packages/fairchem-data-odac/**'
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  update_release_draft:
+    permissions:
+        # write permission is required to create a github release
+        contents: write
+        pull-requests: read
+    runs-on: ubuntu-latest
+    steps:
+      - uses: release-drafter/release-drafter@v7
+        with:
+          disable-autolabeler: true
+          config-name: release-drafter-data-odac.yml
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

.github/workflows/release.yml

@@ -228,3 +228,28 @@ jobs:
           verbose: true
           packages-dir: dist-data-omc/
           skip-existing: true
+
+  release-data-odac:
+    needs: [ build ]
+    runs-on: ubuntu-latest
+    if: |
+      ( github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_data_odac-') ) || startsWith(github.event.release.tag_name, 'fairchem_data_odac-')
+
+    environment:
+      name: pypi
+      url: https://pypi.org/p/fairchem-data-odac/
+
+    permissions:
+      id-token: write
+
+    steps:
+      - uses: actions/download-artifact@v8
+        with:
+          name: dist-data-odac
+          path: dist-data-odac
+
+      - uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          verbose: true
+          packages-dir: dist-data-odac/
+          skip-existing: true

configs/uma/benchmark/perf_check/backbone/K4L2.yaml

@@ -0,0 +1,35 @@
+model: fairchem.core.models.uma.escn_moe.eSCNMDMoeBackbone
+moe_dropout: 0.05
+moe_layer_type: ${moe_layer_type}
+num_experts: ${num_experts}
+use_composition_embedding: true
+use_global_embedding: false
+
+max_num_elements: 100
+sphere_channels: 128
+lmax: 2
+mmax: 2
+
+otf_graph: True
+max_neighbors: ${max_neighbors}
+use_pbc: True
+use_pbc_single: True
+
+cutoff: ${cutoff_radius}
+edge_channels: 128
+distance_function: gaussian
+num_distance_basis: 64
+
+regress_forces: True
+regress_stress: ${regress_stress}
+direct_forces: ${direct_forces}
+
+num_layers: 4
+hidden_channels: 128
+norm_type: rms_norm_sh
+act_type: ${act_type}
+ff_type: ${ff_type}
+
+chg_spin_emb_type: "rand_emb"
+cs_emb_grad: True
+dataset_list: ["oc20", "omol"]

configs/uma/benchmark/perf_check/benchmark.yaml

@@ -0,0 +1,34 @@
+# Benchmark a single inference config against fp64 baseline
+#
+# Usage:
+#   fairchem -c configs/uma/benchmark/perf_check/benchmark.yaml
+#
+# Override any setting from the command line:
+#   fairchem -c configs/uma/benchmark/perf_check/benchmark.yaml \
+#     runner.inference_settings.execution_mode=umas_fast_gpu
+#   fairchem -c configs/uma/benchmark/perf_check/benchmark.yaml \
+#     runner.inference_settings.tf32=True runner.inference_settings.compile=True
+#   fairchem -c configs/uma/benchmark/perf_check/benchmark.yaml runner.device=cpu
+#   fairchem -c configs/uma/benchmark/perf_check/benchmark.yaml runner.warmup_iters=20
+
+defaults:
+  - job: local
+  - _self_
+
+checkpoint:
+  _target_: fairchem.core.calculate.pretrained_mlip.pretrained_checkpoint_path_from_name
+  model_name: "uma-s-1p2"
+
+runner:
+  _target_: fairchem.core.components.benchmark.perf_check.PerfCheckRunner
+  checkpoint: ${checkpoint}
+  device: "cuda"
+  warmup_iters: 10
+  timed_iters: 50
+  inference_settings:
+    _target_: fairchem.core.units.mlip_unit.api.inference.InferenceSettings
+    tf32: False
+    activation_checkpointing: True
+    merge_mole: False
+    compile: False
+    execution_mode: "general"