[pull] master from ZimmermanGroup:master#15
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pull[bot] merged 5 commits intogrimme-lab:masterfrom Feb 21, 2026
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Add support for selecting energy calculator backends (qchem, orca, etc.) via environment variables when building with pixi. This allows users to run commands like `GSM_ENABLE_QCHEM=1 pixi global install --git ...` without modifying pixi.toml. Changes: - Add check_env_backend macro in CMakeLists.txt to read GSM_ENABLE_* environment variables - Update README with streamlined pixi global install instructions - Document all available backends and development setup Closes #47 Co-Authored-By: Claude Opus 4.5 <noreply@anthropic.com>
The gsm package needs MKL (Linux) and OpenBLAS (macOS) at runtime. Previously these were only in workspace dependencies, which meant pixi global install would fail with missing shared library errors. Moving them to package.target.*.run-dependencies ensures they're included in both local and global installs. Co-Authored-By: Claude Opus 4.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Enable backend selection via environment variables for pixi builds
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