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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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Small fix to AtomDB reference
#130
marco-2023
closed
2 days ago
1
no kinetic energy density from numeric dataset
#129
JannisErhard
closed
1 week ago
3
Incorrect positive definite kinetic energy density values from Slater dataset
#128
gabrielasd
opened
2 weeks ago
1
New (Local) Atom Properties: Electrostatic Potential, Gaussian Basis Set Expansion
#127
PaulWAyers
opened
2 weeks ago
0
Add small fixes to di-water promolecule notebook
#126
marco-2023
closed
3 weeks ago
0
Update Tables in Documentation
#125
PaulWAyers
opened
4 weeks ago
0
Another attempt of fixing the logo size
#124
FanwangM
closed
1 month ago
0
Update README.md by polishing the git installation guide for `grid`
#123
FanwangM
closed
1 month ago
0
Take the neutral atomic species properties from the periodic module
#122
gabrielasd
closed
2 days ago
1
Fix periodic module tests
#121
gabrielasd
closed
2 days ago
0
Update pyproject.toml by adding Python 3.12
#120
FanwangM
closed
1 month ago
0
Use PyPI release of AtomDB when possible
#119
FanwangM
closed
1 month ago
0
Refactor the `compile` function as it's built-in function (fixes #109)
#118
FanwangM
closed
2 days ago
1
Add dependencies installation instructions for colab
#117
gabrielasd
closed
1 month ago
1
Update the scaling of logo
#116
FanwangM
closed
1 month ago
0
Reduce the small logo size
#115
FanwangM
closed
1 month ago
0
Use a smaller logo in README.md
#114
FanwangM
closed
1 month ago
0
Fix the failing long description of PyPI
#113
FanwangM
closed
1 month ago
0
Remove README.rst and add _build to .gitignore
#112
FanwangM
closed
1 month ago
0
Resize the logo to make it fit
#111
FanwangM
closed
1 month ago
0
Fix version numbering
#110
FanwangM
closed
1 month ago
0
Build-in function `compile` redefined in `species` module
#109
FanwangM
closed
2 days ago
3
Fix the version information by adding `[tool.setuptools_scm]`
#108
FanwangM
closed
1 month ago
0
Fix open in colab, remove duplicated docs
#107
marco-2023
closed
1 month ago
2
Add PyPI release
#106
FanwangM
closed
1 month ago
0
Fix colab button links in website attempt 2
#105
FanwangM
closed
1 month ago
0
Fix colab button links in website
#104
gabrielasd
closed
1 month ago
1
Colab button links to notebooks are broken
#103
gabrielasd
closed
1 month ago
1
Minor fix to web site available properties table
#102
gabrielasd
closed
2 days ago
0
Addition of dipole polarizability data for isolated atoms
#101
alejandragallego-M
closed
1 month ago
2
NIST dataset
#100
RichRick1
opened
3 months ago
1
Wrong Link on Website
#99
JannisErhard
closed
3 months ago
1
Atomic Static Dipole Polarizabilities
#98
PaulWAyers
opened
4 months ago
3
Removed support for Python versions less than 3.9
#97
gabrielasd
closed
6 months ago
0
Manuscript examples
#96
marco-2023
opened
6 months ago
2
Ubuntu Python 3.7 build failing
#95
gabrielasd
closed
5 months ago
6
Fix iodata branch to install
#94
marco-2023
closed
6 months ago
0
General Fixes
#92
marco-2023
closed
6 months ago
0
Restore test data
#91
gabrielasd
closed
6 months ago
0
Update readme
#90
msricher
closed
6 months ago
0
Updated compilation script for HCI database
#89
gabrielasd
closed
6 months ago
0
Compilation Gaussian excited state cases
#88
gabrielasd
opened
6 months ago
3
Website
#87
RichRick1
closed
6 months ago
0
Clean docstrings
#86
marco-2023
closed
6 months ago
0
Add api doc
#85
marco-2023
closed
6 months ago
0
Promolecule: add default multiplicities for non-int charge (#82)
#84
msricher
closed
6 months ago
1
Add missing sphinx dependency
#83
marco-2023
closed
6 months ago
0
Promolecules with fractional charges and default multiplicity fail
#82
marco-2023
closed
6 months ago
0
Notebook 3
#81
marco-2023
closed
6 months ago
0
Update species documentation
#80
leila-pujal
closed
6 months ago
0
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