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Merged
merged 14 commits into from
Oct 13, 2025
Merged

Arbitrary block variable #61

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a9b1066
Arbitrary block variable
nakul680 Jul 16, 2025
d7cf456
Add an example to showcase arbitrary variables in block input
haneug Jul 17, 2025
276062a
Changes to arbitrary block variables
nakul680 Jul 17, 2025
aede9d7
adjusted documentation
nakul680 Sep 3, 2025
7aada1b
doc fix
nakul680 Sep 18, 2025
9b6d07c
Addition of custom dict class
nakul680 Sep 19, 2025
d8017cd
fixed type annotations
nakul680 Sep 19, 2025
6cfd3a3
fixed example
nakul680 Sep 19, 2025
78fe9da
changes to add_option() and modify_option()
nakul680 Sep 19, 2025
9ad4f59
small fixes
nakul680 Sep 24, 2025
ae3af02
revert change for nox
nakul680 Sep 24, 2025
c40c882
corrected documentation
nakul680 Sep 24, 2025
78e9c0f
Changes according to review
nakul680 Oct 2, 2025
f22aa67
add example to tests, restore files in test 45
haneug Oct 13, 2025
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1 change: 1 addition & 0 deletions examples/README.md
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Expand Up @@ -69,4 +69,5 @@ python3 job.py
- exmp046_server: Demonstrates how to use ExtOpt methods with OpiServer
- exmp047_trj: Perform calculations on all structures of a multi-xyz (trj) file
- exmp048_loc_gbw: Read localized MO coefficients and transform integrals in LMO basis
- exmp049_arbitrary_block_variable: Use arbitrary block variable in the SCF block

24 changes: 24 additions & 0 deletions examples/exmp045_existing_calc/RUN/job.JSON.bibtex
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@@ -0,0 +1,24 @@
@article{RN231,
author = {Neese,F.},
title = {Software update: The ORCA program system—Version 5.0},
journal = {WIRES Comput. Molec. Sci.},
volume = {12},
number = {1},
pages = {e1606},
DOI = {10.1002/wcms.1606},
year = {2022},
type = {journal Article}
}

@article{RN232,
author = {Neese,F.},
title = {The SHARK Integral Generation and Digestion System},
journal = {J. Comp. Chem.},
volume = {44},
number = {3},
pages = {381},
DOI = {10.1002/jcc.26942},
year = {2022},
type = {journal Article}
}

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