fix dictionary referencing #194
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Had an issue with the Constraints object not having a 'Phase' key. The only key in Constraints is 'data' and the corresponding value is a dictionary with the 'Phase' key. Fixed by specifying 'data' key.
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@dafda1 I'd like to understand this change a bit better. It should only be relevant when reading CIFs generated by the ISODISTORT web site, where there are constraints generated from the irrep modes. Is this what you are doing? If not, probably this should be fixed by making sure that readers leave self.data['Constraints'] empty. How did you generate an error here? |
Hi Brian, thanks for looking into this! I am indeed trying to read a CIF generated through ISODISTORT, and I get this error at the stage where I'm adding a phase to the G2Project object by reading the ISODISTORT CIF: in which starting_structure is the path to the ISODISTORT CIF. I've attached the CIF in question and the script, thought it may have other dependencies. |
Had error mentioning abspath only takes 1 (positional) argument and two were given, related to the calling of "abspath(path2GSAS2, 'G2.py')". Assumed that this should be the path to 'G2.py' in the path2GSAS2 directory, so used os.path.join(path2GSAS2, 'G2.py') to join them together so that is the argument in abspath. Worked fine after this change, with the following console output: Python installed at /mnt/ceph/home/f1118524/.conda/envs/G2env/bin/python3.13 GSAS-II installed at /mnt/ceph/home/f1118524/.conda/envs/G2env/G2/GSASII G2.py at /mnt/ceph/home/f1118524/.conda/envs/G2env/G2/GSASII/G2.py GSASII icon at /mnt/ceph/home/f1118524/.conda/envs/G2env/G2/GSASII/icons/gsas2.png Created Desktop shortcut calling gnome-terminal as file /home/f1118524/Desktop/GSASII.desktop Created Menu shortcut calling gnome-terminal as file /home/f1118524/.local/share/applications/GSASII.desktop Created '/mnt/ceph/home/f1118524/.conda/envs/G2env/Reset2FreshGSASII.sh' to reset GSAS-II installation when all else fails...
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thanks for the install issue! We don't do enough Linux testing. |
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Tested. The constraints generated in scripting show up in GUI so they are going to the right place. @dafda1 good catch! |
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Had an issue with the Constraints object not having a 'Phase' key. The only key in Constraints is 'data' and the corresponding value is a dictionary with the 'Phase' key. Fixed by specifying 'data' key.