Report the xTB toolchain in thermo doctor - #71
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Extend the setup check to the xTB engines: the native `xtb` binary (for `--engine xtb-cli`, resolved via $XTB_COMMAND or PATH) and the `tblite` package (for `--engine xtb`). Both are optional -- a DFTB+-only user is unaffected: they are shown as informational and do not change the doctor exit code, which still fails only on a missing required DFTB+ backend.
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galjos
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`environment.yml` already installed DFTB+ but predates the xTB engines (#68, #70). Add the xTB backends so `conda env create -f environment.yml` provisions **every** calculation engine in one command. ```yaml dependencies: - python>=3.12 - dftbplus # DFTB+ engine: `dftb+` and `modes` - xtb # native xtb binary, for --engine xtb-cli - tblite-python # GFN-xTB via tblite, for --engine xtb - pip - pip: - "-e .[test,lint]" ``` After `conda env create -f environment.yml && conda activate thermoscreening`, `thermo doctor` reports every backend as found (pairs with #71). README updated to say the env covers all backends. Verified the three backends resolve on conda-forge (dftbplus-25.1 nompi, xtb-6.6.1, tblite-python-0.3.0); YAML validated. This is the "installable through the project" follow-up: the compiled backends (DFTB+/modes/xtb/tblite) can't be pip-installed, so the conda env is how the project bundles them, while `thermo setup-dftb` handles the Slater-Koster and GBSA parameter files.
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Follow-up to the xtb engines (#68, #70):
thermo doctoronly checked the DFTB+ toolchain. Now it also reports the xTB backends, sodoctorreflects all three engines.What it reports
xtb— the native binary for--engine xtb-cli(resolved via$XTB_COMMAND, then PATH).tblite— the Python package for--engine xtb.When missing, the detail line gives the fix:
Design: optional, so DFTB+-only users are unaffected
(optional)and do not change the doctor exit code — it still fails only on a missing required DFTB+ backend (dftb+/modes/DFTB_PREFIX/C-C.skf).Diagnosticgains anoptionalflag;run_doctorfilters optional items from the pass/fail decision.This is a small step toward the "helpful doctor" idea — the detail now includes the exact
conda installcommand for whatever's missing.Note
This was originally committed onto the #70 branch, but #70 merged before its CI picked up the extra commit — so it's re-based here as its own PR off the current main. Offline suite: 252 passed / 11 skipped.