Comments (2)
swheele2
commented on August 23, 2024
Radii have been added to const.py, but we should make sure that we can now open such ORCA files in SEQCROW before closing issue (I put a sample output file in DropBox).
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ajs99778
commented on August 23, 2024
We should be able to open any file with actinides and lanthanides. I also made the radius default to 1.5 in case we are still missing some elements. Missing the radii affected determining connectivity, not parsing the file. This means you were able to printXYZ.py the file, but not findAtoms.py the file because printXYZ does not determine connectivity and findAtoms does. Elements are parsed from files according to white space, a regular expression, or using the element number depending on the type of file.
I am able to open the ORCA file with the version of SEQCROW that's on the dev branch.
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Related Issues (19)
- parsing ORCA double hybrid with RI HOT 2
- all_geom HOT 4
- thermochem error for T = 0K HOT 3
- write orca SMD HOT 2
- int grids ORCA 5 HOT 2
- problem parsing HOT 2
- B2PLYP-D3 = B2PLYPD3 HOT 2
- basis/ecp HOT 1
- A bug in the AaronTools.geometry.Geometry.map_ligand() function HOT 3
- I failed map ligands in a purely organic system. HOT 4
- Small bug in SubmitProcess HOT 1
- Gaussian 16 log file doesn't parse correctly HOT 1
- Hashing and comparison HOT 6
- file calculated_bond_lengths.json missing after installation via pip HOT 1
- Loading Gaussian16 Scan HOT 3
- substitute using IUPAC/SMILES is buggy HOT 1
- Better consistency between ORCA and Gaussian inputs HOT 10
- Allow use of BSE python module HOT 1
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