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Commits on Oct 16, 2025

• Merge pull request #163 from marco-2023/zero_e_mults

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• Add zero electron species multiplicities

  marco-2023

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Commits on Apr 11, 2025

• Clean up run and test modules.

  gabrielasd

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• Fix NIST dataset tests.

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  gabrielasd

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• Calculate the energy for anions with charge -1.

  gabrielasd

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• Fix variable being returned by attribute atmass.

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Commits on Mar 3, 2025

• Add zero-electron species to gaussian dataset (#138)

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Commits on Dec 28, 2024

• Merge pull request #139 from theochem/fix_slater

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  marco-2023

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Commits on Dec 25, 2024

• Simplify and fix eval_ked_positive_definite for slater db

  marco-2023

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• Simplify and fix eval_orbs_ked_positive_definite for slater db

  marco-2023

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Commits on Dec 21, 2024

• Merge pull request #131 from theochem/add_laplacian

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  marco-2023

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• Add backward numpy compatibility to test_numerical_hf_atomic_density

  marco-2023

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Commits on Dec 17, 2024

• Fix log density spline extrapolation (#133)

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  msricher

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Commits on Dec 16, 2024

• Change kwd argument to positional argument in helper function.

  gabrielasd

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• Support promolecules with single atom (#135)

  msricher

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Commits on Nov 29, 2024

• Fix hardcoded path to raw data in compilation function.

  gabrielasd

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• Update numeric HF test files.

  gabrielasd

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Commits on Nov 28, 2024

• Update tests for numeric HF dataset.

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• Minor changes to dd_dens and laplacian functions in Species class.

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Commits on Nov 25, 2024

• Correct value asinged to second derivative of the density in numeric dataset compilation script.

  gabrielasd

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• Add Laplacian of the density method to Species class.

  gabrielasd

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Commits on Nov 20, 2024

• Merge pull request #121 from theochem/elements_set

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  marco-2023

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• Update polarizability data for NIST tests

  marco-2023

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• Merge branch 'master' into elements_set

  marco-2023

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• Add small corrections to data headers

  marco-2023

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• Merge pull request #130 from theochem/ref_fix

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  marco-2023

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• Small fix to AtomDB reference

  marco-2023

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• Merge pull request #118 from FanwangM/fix_func_name

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  marco-2023

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• Merge pull request #102 from theochem/fix_table_datasets

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• Merge branch 'master' into fix_table_datasets

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Commits on Nov 19, 2024

• Merge pull request #122 from theochem/species_periodic

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  marco-2023

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• Update frozen test_data for new format

  marco-2023

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Commits on Nov 18, 2024

• Support computation of density laplacian (WIP)

  gabrielasd

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Commits on Nov 12, 2024

• Add minor fixes

  marco-2023

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Commits on Oct 30, 2024

• Add small fixes to di-water promolecule notebook

  

  marco-2023

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