Check api and uq modules and circleCI and workflow updates #79
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rlaplaza wants to merge 26 commits into
Open
Check api and uq modules and circleCI and workflow updates #79rlaplaza wants to merge 26 commits into
rlaplaza wants to merge 26 commits into
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Pin Ruff defaults in pyproject.toml, reformat Python sources, fix default lint violations, and gate CircleCI on ruff check and ruff format --check. Co-authored-by: Cursor <cursoragent@cursor.com>
Add RobertModel.robert_scores(), VR hyperparameter BO support, and v2.2.0 test extras. Extend tests (plot metrics, VR/BO, API) and docs. Refactor CircleCI to run the shared conda suite on Linux, Windows, and macOS. Co-authored-by: Cursor <cursoragent@cursor.com>
The partial [project] section lacked a required version field and broke pip install during CI; package metadata remains in setup.py. Co-authored-by: Cursor <cursoragent@cursor.com>
CircleCI windows-server-2022-gui images already include Miniconda. The install-miniconda step only checked $HOME/miniconda3, missed the system install, and hung trying to reinstall via the silent .exe installer. Co-authored-by: Cursor <cursoragent@cursor.com>
CircleCI windows-server-2022-gui ships conda at C:\Miniconda but does not add it to PATH. Discover that install and export it via BASH_ENV before the shared conda test suite runs. Co-authored-by: Cursor <cursoragent@cursor.com>
Recent windows-server-2022-gui images may not ship conda on PATH or at C:\Miniconda. Probe common locations with -f (not -x), fall back to a silent cmd.exe install into %USERPROFILE%\miniconda3. Co-authored-by: Cursor <cursoragent@cursor.com>
Harden REPORT image embedding and AQME subprocess invocation so full AQME integration tests produce ROBERT_report.pdf on CI. Co-authored-by: Cursor <cursoragent@cursor.com>
Stop capturing ROBERT stdout in integration tests (Logger prints fill the pipe on long AQME runs). Resolve report icons on disk for WeasyPrint, verify PDF creation, and propagate AQME subprocess failures. Co-authored-by: Cursor <cursoragent@cursor.com>
Treat unexpected warnings as errors while ignoring matplotlib/pyparsing deprecations and MLP convergence noise from fast BO integration runs. Co-authored-by: Cursor <cursoragent@cursor.com>
AQME failure paths now exit with code 1 so workflows do not report success without reaching REPORT. GENERATE tests assert per-model Raw_data artifacts and updated BO RMSE baselines for the LHS BO and sklearn 1.7 stack; VERIFY and full-workflow report scores aligned. Co-authored-by: Cursor <cursoragent@cursor.com>
Improve AQME subprocess handling with cross-platform env setup and robust keyword parsing, and add a deterministic descriptor fallback when AQME qdescp crashes. Also make generate best-model file selection stable across filesystems to keep Linux/Windows outputs reproducible. Co-authored-by: Cursor <cursoragent@cursor.com>
Package-first GUI imports and restored utils_gui re-exports fix Linux test collection; predictions uses direct PySide6 imports and RobertWorker closes subprocess pipes to avoid teardown failures. Co-authored-by: Cursor <cursoragent@cursor.com>
TOML inline tables cannot span multiple lines; keep ruff lint config on one line. Co-authored-by: Cursor <cursoragent@cursor.com>
…er fallback Prepend the active interpreter to PATH for nested AQME CSEARCH calls, keep LD_LIBRARY_PATH for xtb, and fail fast with QDESCP/CSEARCH log context when qdescp fails or omits the expected ROBERT descriptor CSV. Co-authored-by: Cursor <cursoragent@cursor.com>
…inux Add assert_generate_standard_rmse_matches and y_shuffle golden checks, update Windows GENERATE RMSE goldens, and rebaseline Linux integration expectations for descriptor counts, model features, and VERIFY CV metrics. Co-authored-by: Cursor <cursoragent@cursor.com>
Sync install docs, env pins, and example version snapshots with setup.py; record ML dependency versions in report repro sections; gitignore module run artifacts; rebaseline platform goldens and descriptor expectations. Co-authored-by: Cursor <cursoragent@cursor.com>
Route nested AQME stdout to DEVNULL to avoid pipe deadlocks on CI, fail when the expected ROBERT descriptor CSV is missing, and use lighter QDESCP settings. Tests clean CSEARCH/QDESCP artifacts, run with --nprocs 1, and surface QDESCP logs on failure. CI aligns with Python 3.11 and verifies xtb/aqme. Co-authored-by: Cursor <cursoragent@cursor.com>
xtb requires libgomp.so.1 from the conda env; add libgomp to Linux CI packages and re-export library paths before the xtb smoke check. Co-authored-by: Cursor <cursoragent@cursor.com>
AQME 2.0.0 does not expose aqme.__version__; use package metadata for the cross-platform smoke check after xtb. Co-authored-by: Cursor <cursoragent@cursor.com>
Disable console progress bars and quiet conda on all platforms. Redirect the heavy conda-forge install to a log file so CircleCI step output stays small on Windows, Linux, and macOS. Co-authored-by: Cursor <cursoragent@cursor.com>
CI conda does not recognize console_progress_bar; rely on quiet config, -q flags, and redirected conda install logs instead. Co-authored-by: Cursor <cursoragent@cursor.com>
Install Fortran/OpenMP runtimes on win-64, run Windows-only xTB/AQME preflight before pytest, and improve AQME failure logs for CI triage. Co-authored-by: Cursor <cursoragent@cursor.com>
Replace unindented heredoc body with printf so CircleCI can parse config.yml. Co-authored-by: Cursor <cursoragent@cursor.com>
Update stale win32 GENERATE RMSE expectations and assert VERIFY sorted 5-fold CV via platform-specific goldens instead of a hardcoded Linux line. Co-authored-by: Cursor <cursoragent@cursor.com>
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