ezpzbz aiida-orca issues

ezpzbz / aiida-orca

AiiDA Plugin for ORCA

MIT License

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issues

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adding asa calculation and rearranging the files

#23 ezpzbz closed 4 years ago
1
Data class for spectra

#22 ezpzbz opened 4 years ago
1
generalization of output + adding tddft example

#21 ezpzbz closed 4 years ago
1
Enable openmpi

#20 ezpzbz closed 4 years ago
0
Adding examples exploiting different types of basis sets

#19 ezpzbz opened 4 years ago
0
Convert GBW to WFN

#18 ezpzbz opened 4 years ago
0
Adding TDDFT example

#17 ezpzbz closed 4 years ago
1
Implementing workchains

#16 ezpzbz opened 4 years ago
0
Improve GitHub Actions workflow

#15 ezpzbz closed 2 years ago
0
enabling github actions plus major changes in input and output

#14 ezpzbz closed 4 years ago
0
[GitHub Actions] Parallel running of examples

#13 ezpzbz closed 4 years ago
1
fixing relaxed structure retrieve

#12 ezpzbz closed 4 years ago
0
Optimized structure retrieve

#11 ezpzbz closed 4 years ago
0
adding hessian restart

#10 ezpzbz closed 4 years ago
0
enabling scf restart via gbw file

#9 ezpzbz closed 4 years ago
0
ASA calculation

#8 ezpzbz closed 4 years ago
1
Documentation

#7 ezpzbz closed 2 years ago
0
Improving parser and keyword section

#6 ezpzbz closed 4 years ago
0
Implementing pytest and activation of GitHub Actions

#5 ezpzbz closed 4 years ago
1
Input parameter validation

#4 ezpzbz opened 4 years ago
1
[Feature] Restart and retrieve Hessian file

#3 ezpzbz closed 4 years ago
2
Calculation type identification during parsing

#2 ezpzbz closed 4 years ago
1
Input keywords

#1 ezpzbz closed 4 years ago
1