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theochem
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AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
http://atomdb.qcdevs.org/
GNU General Public License v3.0
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Minor fix to web site available properties table
#102
gabrielasd
opened
2 weeks ago
0
Addition of dipole polarizability data for isolated atoms
#101
alejandragallego-M
opened
1 month ago
1
NIST dataset
#100
RichRick1
opened
1 month ago
1
Wrong Link on Website
#99
JannisErhard
closed
2 months ago
1
Atomic Static Dipole Polarizabilities
#98
PaulWAyers
opened
2 months ago
3
Removed support for Python versions less than 3.9
#97
gabrielasd
closed
4 months ago
0
Manuscript examples
#96
marco-2023
opened
4 months ago
2
Ubuntu Python 3.7 build failing
#95
gabrielasd
closed
3 months ago
6
Fix iodata branch to install
#94
marco-2023
closed
4 months ago
0
General Fixes
#92
marco-2023
closed
4 months ago
0
Restore test data
#91
gabrielasd
closed
4 months ago
0
Update readme
#90
msricher
closed
4 months ago
0
Updated compilation script for HCI database
#89
gabrielasd
closed
4 months ago
0
Compilation Gaussian excited state cases
#88
gabrielasd
opened
4 months ago
3
Website
#87
RichRick1
closed
4 months ago
0
Clean docstrings
#86
marco-2023
closed
5 months ago
0
Add api doc
#85
marco-2023
closed
5 months ago
0
Promolecule: add default multiplicities for non-int charge (#82)
#84
msricher
closed
4 months ago
1
Add missing sphinx dependency
#83
marco-2023
closed
5 months ago
0
Promolecules with fractional charges and default multiplicity fail
#82
marco-2023
closed
4 months ago
0
Notebook 3
#81
marco-2023
closed
5 months ago
0
Update species documentation
#80
leila-pujal
closed
5 months ago
0
Deleted compiled Slater DB files under datasets folder.
#79
gabrielasd
closed
5 months ago
2
Errors while generating documentation with sphinxs
#78
gabrielasd
closed
5 months ago
1
Notebook 2
#77
marco-2023
closed
5 months ago
1
Remove old db files
#76
gabrielasd
closed
4 months ago
5
Compilation NIST failed cases
#75
gabrielasd
opened
5 months ago
3
Compilation Slater DB failed cases
#74
gabrielasd
opened
5 months ago
4
Remove old nist db files
#73
msricher
closed
5 months ago
0
Index, installation and getting started
#72
marco-2023
closed
5 months ago
0
Update Promolecule Documentation
#71
maximilianvz
closed
5 months ago
0
Fixing Jupyter Notebooks
#70
maximilianvz
closed
3 months ago
3
[Doc] Improve documentation of promolecule module
#69
gabrielasd
closed
5 months ago
1
[Doc] Improve species module docstrings
#68
gabrielasd
closed
5 months ago
2
Compile HF numeric DB
#67
gabrielasd
closed
5 months ago
1
Split database
#66
marco-2023
closed
5 months ago
0
Fill missing mass values in elemets csv
#65
gabrielasd
closed
5 months ago
0
Missing mass values for elements 96-118
#64
gabrielasd
closed
5 months ago
3
Fix shape of density gradient per orbital in Slater DB compilation script.
#63
gabrielasd
closed
5 months ago
1
Windows builds failing
#62
msricher
opened
5 months ago
1
Add missing importlib_resources dependency for doc
#61
msricher
closed
5 months ago
0
Fix tests new api
#60
marco-2023
closed
5 months ago
0
Updated Species API
#59
gabrielasd
closed
5 months ago
0
Improve slater database
#58
marco-2023
closed
5 months ago
0
Separate dependencies and tests for development.
#57
marco-2023
closed
5 months ago
0
code(METADATA Support): adding support for metadata for gaussian dataset
#56
Ansh-Sarkar
closed
4 months ago
1
Compile NIST database
#55
gabrielasd
closed
5 months ago
8
Improve periodic module (generate class)
#54
msricher
closed
5 months ago
4
Separate dependencies
#53
marco-2023
closed
6 months ago
1
AtomDB has iodata, grid, gbasis and pyci as dependencies.
#52
marco-2023
closed
4 months ago
1
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