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Commits on Jun 11, 2025

• Merge pull request #89 from lcmd-epfl/spahm-field-derivatives

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Commits on May 22, 2025

• Add spahm derivatives wrt field

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Commits on Apr 17, 2025

• Merge pull request #84 from lcmd-epfl/improvements

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Commits on Apr 15, 2025

• changes from review

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Commits on Apr 9, 2025

• Merge pull request #86 from lcmd-epfl/docfix

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Commits on Apr 2, 2025

• rework tests and documentation

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Commits on Mar 28, 2025

• add speedup for density fitting with block-diagonal eri2c

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• improvements in compound loading, and bugfixing SPAHM/ρ's basis set enumeration function

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Commits on Mar 25, 2025

• Merge pull request #87 from lcmd-epfl/briling-patch-1

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• Update README.md

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Commits on Mar 20, 2025

• fox docstrings

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Commits on Jan 15, 2025

• Merge pull request #81 from lcmd-epfl/workflows-and-envs

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• try installing pyscf through conda (only for linux-based envs)

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• switched `env` specs to minimal

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Commits on Jan 14, 2025

• Merge pull request #78 from lcmd-epfl/workflows-and-envs

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Commits on Dec 20, 2024

• switch to Miniforge

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• removed package to generate env-file (yml)

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• testing workflow with pip-minimal env

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• minimal cross-platform environment

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• pip-minimized environment

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Commits on Dec 11, 2024

• Merge pull request #75 from lcmd-epfl/spahm-field

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• Merge pull request #76 from lcmd-epfl/briling-patch-1

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• Update python-package-conda-cache.yml

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Commits on Sep 27, 2024

• Clarify that field is in atomic units

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• Return repr along with the grad; update docs

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• Change H2O_dist to H2O_dist_rot for gradient tests

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• Compute SPAHM representation derivatives in a field

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• Compute Heff eigenvalues derivatives in a field

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• Spahm in field

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Commits on Sep 26, 2024

• Merge pull request #52 from lcmd-epfl/add-orca-gbw

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Commits on Jul 19, 2024

• Merge pull request #73 from lcmd-epfl/reedme-PR

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Commits on Jul 2, 2024

• make clarifications in README

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Commits on Jun 20, 2024

• Merge pull request #64 from lcmd-epfl/new-metatensor

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• Add example/test of manual reordering

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• Read xyz from orca input

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