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156 add support for removing virtual orbitals in adf calculations #165

Merged
merged 20 commits into from
Mar 12, 2024
Merged

156 add support for removing virtual orbitals in adf calculations #165

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07f24c7
Added the remove_virtuals method
YHordijk Mar 12, 2024
f8e39c8
Added two new atoms, 119 and 120
YHordijk Mar 12, 2024
0c8a3eb
Added functions for getting atomnumbers, symbols and elements
YHordijk Mar 12, 2024
8f42082
Added functions to get the number of orbitals and virtuals
YHordijk Mar 12, 2024
02f1e97
Added data about the number of orbitals for elements
YHordijk Mar 12, 2024
f2b42b0
Added a basic test
YHordijk Mar 12, 2024
e06a3d9
Fixed a missing reference
YHordijk Mar 12, 2024
5dc5ad4
Fixed ruff issues
YHordijk Mar 12, 2024
5261f77
Merge pull request #161 from TheoChem-VU/159-add-information-about-ba…
YHordijk Mar 12, 2024
d2199a4
We are now counting the number of virtuals to be removed
YHordijk Mar 12, 2024
6b05159
Fixed an error where keywords should not be propagated to the childjobs
YHordijk Mar 12, 2024
25bded9
We are now not rounding down half the number of electrons.
YHordijk Mar 12, 2024
5e272e4
Ignoring a ruff issue
YHordijk Mar 12, 2024
01156a4
Merge pull request #164 from TheoChem-VU/159-add-information-about-ba…
YHordijk Mar 12, 2024
19a64a5
Now storing the frozen core setting
YHordijk Mar 12, 2024
1f98fc5
Now raising an error if a frozen core is used when guessing number of…
YHordijk Mar 12, 2024
11cb0f1
Now taking into account the charge of the fragment
YHordijk Mar 12, 2024
5015182
Merge remote-tracking branch 'origin/156-add-support-for-removing-vir…
YHordijk Mar 12, 2024
5d5438e
Fixed checking for basis-set size
YHordijk Mar 12, 2024
a0ed90d
Improved warning in docstring
YHordijk Mar 12, 2024
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4 changes: 3 additions & 1 deletion src/tcutility/data/_atom_data_info/name.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -115,4 +115,6 @@
115, moscovium
116, livermorium
117, tennessine
118, oganesson
118, oganesson
119, ununennium
120, unbinilium
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