Refactor database#166

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msricher wants to merge 52 commits into

theochem:masterfrom

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Commits on Apr 15, 2026

Revert "Merge pull request #163 from marco-2023/zero_e_mults"
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tables description for elements data

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filter data and creating tables

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migration script for elements_data

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data_info migration

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replace pd by the CSV module / renaming

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fix chopped cols value / pythonic naming

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migration script documentation

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migration script documentation

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fix data_info empty cols issue

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Track HDF5 files with Git LFS

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add elements_data HDF5 file

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migration script modifications

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refactoring species (scalar)

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finalizing migration of periodic data

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np / pytables version mismatch

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data converted to atomic units / change value type in scalar

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create Slater Definition Class for run function

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create datasets data script

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hdf5 creator for slater dataset

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remove speciesData / update dump method

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refactor load / datafile methods

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handle wildcard case while loading the element

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remove old periodic dependency

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add nbasis, use NPOINTS, add docstrings

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update CI and packaging configs

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Improving hdf5 file querying

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add gbasis

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converting Slater dataset files from msgpack to HDF5 format

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Try fixing pytest workflows
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Ensure files are closed
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Convert numeric dataset files from msgpack to HDF5

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Convert nist dataset files from msgpack to HDF5

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Convert gaussian dataset files from msgpack to HDF5

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refactor uhf_augccpvdz dataset / add migration script

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Implement versioned HDF5 files support

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remove old periodic dependency in promolecule

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fix missing fields in some datasets

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fix: update tests (api, gaussian, nist, wfn_slater)

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fix test_numeric: trim arrays to its real data

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fix: resolve issues in test_wfn_slater

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fix: trim array properties properly

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Add script to split global HDF5 datasets into standalone files

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create global db

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use global DB instead of a single HDF5 file

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resolve missed merge conflicts
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Fix LFS database
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Format code with black -l 100 -t py310
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Commits on Apr 16, 2026

Commits on Apr 21, 2026

Remove KED from slater dataset
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Commits on Apr 22, 2026

Add zero-electron multiplicities
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