Binary compound #33

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rayzxu wants to merge 37 commits intomainfrom

binary_compound_Ruizhi

Commits on Apr 6, 2026

init

rayzxu
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doncamilom
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ADD MIT LICENSE

rayzxu
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init crystalrelax recipes

rayzxu
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doncamilom
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update: accuracy metrics

rayzxu
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fixed: init src_train_file, tgt_train_file, src_test_file, tgt_test_file

rayzxu
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doncamilom
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fixed: init log_custom_metrics, custom_metrics

rayzxu
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fixed: read_files format issue fixed

rayzxu
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add: document

rayzxu
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doncamilom
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update: create new reward werver instead of using container

Ruizhi Xu
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add: result and validation

rayzxu
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fix image display in docs and add task to modules.rst
doncamilom
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remove log file from repo

rayzxu
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doncamilom
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add ignore for the log file

rayzxu
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add: motivation how this model will be used: By pre-relax save time for DFT

rayzxu
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feat: update relaxing evaluation method

rayzxu
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feat: CMG tasks

rayzxu
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update: evaluation methods

rayzxu
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doncamilom
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fixed: remove typo

rayzxu
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doncamilom
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Run black and isort for CI compliance

doncamilom
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claude
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Add spacegroups.txt to dataset directory

rayzxu
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doncamilom
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Delete duplicate files (reward_server.py = app.py) and remove files no longer in used

rayzxu
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doncamilom
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Add src/open_r1/tasks/crystal_structure/__init__.py

rayzxu
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doncamilom
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remove cmg task from CrR

rayzxu
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doncamilom
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Cache MACE calculator (class-level, not per-call)

rayzxu
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Add all dependencies to setup.py (mace-torch, gemmi, smact, pymatgen, ase)

rayzxu
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doncamilom
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remove CMG from CrR

rayzxu
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doncamilom
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Make heavy material-science imports lazy for CI compatibility

doncamilom
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claude
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Fix remaining lint and test import issues

doncamilom
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claude
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fixed: remove files no longer used

rayzxu
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doncamilom
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Remove debug print statements

rayzxu
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doncamilom
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fixed: Fix copy-pasted SMILES description in crystalrelax.rst

rayzxu
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doncamilom
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Fix regressions against main, add expand_path, clean up duplicates

doncamilom
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claude
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Add CrR demo fixture, remove orphaned CMG recipe, guard download
doncamilom
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Expand CrR fixture to 50 rows (40 train + 10 test)

doncamilom
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claude
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Commits on Apr 7, 2026