Ecosyste.ms: Issues

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GitHub / QChASM/AaronTools.py issues and pull requests

#20 - Gaussian 16 log file doesn't parse correctly

Issue - State: open - Opened by Kuslik 8 months ago - 1 comment

#19 - I failed map ligands in a purely organic system.

Issue - State: closed - Opened by Senppoa about 1 year ago - 4 comments

#18 - A bug in the AaronTools.geometry.Geometry.map_ligand() function

Issue - State: closed - Opened by Senppoa about 1 year ago - 3 comments

#17 - basis/ecp

Issue - State: open - Opened by joegair over 1 year ago - 1 comment

#16 - B2PLYP-D3 = B2PLYPD3

Issue - State: closed - Opened by joegair over 1 year ago - 2 comments

#15 - problem parsing

Issue - State: closed - Opened by joegair over 1 year ago - 2 comments

#14 - int grids ORCA 5

Issue - State: closed - Opened by joegair over 1 year ago - 2 comments

#13 - write orca SMD

Issue - State: closed - Opened by joegair over 1 year ago - 2 comments

#12 - thermochem error for T = 0K

Issue - State: closed - Opened by swheele2 over 1 year ago - 3 comments

#11 - all_geom

Issue - State: closed - Opened by joegair over 1 year ago - 4 comments
Labels: documentation, enhancement

#10 - parsing ORCA double hybrid with RI

Issue - State: closed - Opened by joegair over 1 year ago - 2 comments
Labels: bug

#9 - Allow use of BSE python module

Issue - State: closed - Opened by ajs99778 over 1 year ago - 1 comment
Labels: enhancement

#8 - Better consistency between ORCA and Gaussian inputs

Issue - State: open - Opened by swheele2 almost 2 years ago - 10 comments
Labels: enhancement

#7 - substitute using IUPAC/SMILES is buggy

Issue - State: closed - Opened by swheele2 almost 2 years ago - 1 comment

#6 - Radii for lanthanides/actinides

Issue - State: closed - Opened by swheele2 over 2 years ago - 2 comments

#5 - Loading Gaussian16 Scan

Issue - State: closed - Opened by Cdc95 over 2 years ago - 3 comments
Labels: bug, enhancement, question

#4 - file calculated_bond_lengths.json missing after installation via pip

Issue - State: closed - Opened by BartlomiejF almost 3 years ago - 1 comment

#3 - Hashing and comparison

Issue - State: closed - Opened by rlaplaza over 3 years ago - 6 comments
Labels: enhancement, question

#2 - Small bug in SubmitProcess

Issue - State: closed - Opened by rlaplaza almost 4 years ago - 1 comment

#1 - Create LICENSE

Pull Request - State: closed - Opened by swheele2 over 4 years ago