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Pull request overview
This PR integrates a new TS-guessing pathway into ARC by adding a RitS (Right into the Saddle) adapter, along with installation tooling and CI support to manage RitS’s heavy ML dependency stack.
Changes:
- Added a new
RitSAdapterTS job adapter plus a standalone runner script (rits_script.py) to execute RitS inference in an isolatedrits_env. - Added a dedicated RitS installer (
devtools/install_rits.sh) and Makefile/install-all wiring (including a CI-safe--no-ritsswitch). - Introduced a separate GitHub Actions lane to build/cache the RitS environment and smoke-test imports.
Reviewed changes
Copilot reviewed 10 out of 10 changed files in this pull request and generated 4 comments.
Show a summary per file
| File | Description |
|---|---|
| Makefile | Adds install-rits target and excludes RitS from install-ci. |
| devtools/install_rits.sh | New installer to create rits_env, install torch/PyG stack, and download/verify checkpoint. |
| devtools/install_all.sh | Adds --no-rits flag and optional RitS installation. |
| arc/settings/settings.py | Registers RitS in defaults and adds helpers to locate the RitS repo + checkpoint. |
| arc/job/adapters/ts/rits_ts.py | Implements the RitS TS adapter and glue logic to convert outputs into TSGuess objects. |
| arc/job/adapters/ts/rits_test.py | Adds Tier-1 unit tests and gated Tier-2 end-to-end tests. |
| arc/job/adapters/ts/init.py | Ensures RitS adapter is imported/registered. |
| arc/job/adapters/scripts/rits_script.py | Standalone script invoked inside rits_env to run RitS and emit ARC-consumable YAML. |
| arc/job/adapter.py | Adds rits to JobEnum. |
| .github/workflows/ci.yml | Adds a dedicated rits-install job to build/cache rits_env and smoke-test imports. |
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #859 +/- ##
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+ Coverage 60.10% 60.39% +0.29%
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Files 102 103 +1
Lines 31041 31210 +169
Branches 8082 8108 +26
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+ Hits 18657 18850 +193
+ Misses 10071 10023 -48
- Partials 2313 2337 +24
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An adapter for executing RitS (Right into the Saddle) TS-guess jobs.
RitS is a flow-matching ML model that generates 3D transition-state geometries
directly from atom-mapped reactant + product structures, without requiring an
initial guess. Unlike GCN (which is restricted to isomerizations), RitS can
handle bimolecular reactions and supports charged species, so it covers a
strictly larger reaction space.
Code source : https://github.com/isayevlab/RitS
Paper : 10.26434/chemrxiv.15001681/v1
Pretrained ckpt : https://doi.org/10.5281/zenodo.19474153