To task_materials.py leads to Inde圎rror: list index out of range Testing with adding the following lineĭoc = taskdoc I can only parse the entire “calcs_reversed” to a new taskdoc but am unable to parse only a section of it. I’ve tried modifying task_materials.py in atomate/vasp/builder to parse the sections in “calcs_reversed”, but it seems that the “calcs_reversed” is a list with only 1 element. May I know if there is a cleaner way of achieving this objective? Or if not, which other files should I modify to overcome this error? At this point, the process starts to look very complicated. It seems that there are more files and classes involved even after drones.py however, I am unable to locate them. ModuleNotFoundError: No module named ‘custom’ Mod = import(modname, globals(), locals(),, 0) New_args = įile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/utilities/fw_serializers.py”, line 121, in _recursive_loadįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/utilities/fw_serializers.py”, line 121, inįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/utilities/fw_serializers.py”, line 113, in _recursive_loadįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/utilities/fw_serializers.py”, line 329, in load_object Updated_ids = updated_ids.union(self.apply_action(m_action, fw.fw_id))įile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/core/firework.py”, line 813, in apply_actionįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/core/launchpad.py”, line 1765, in specįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/core/launchpad.py”, line 1838, in partial_fwįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/utilities/fw_serializers.py”, line 155, in _decorator įile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/core/launchpad.py”, line 1461, in _refresh_wfįile “/opt/apps/util/easybuild/software/atomate/0.8.4-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/fireworks/core/firework.py”, line 1005, in refresh.I thought this will be sufficient but the following error popped up: so that they will be parsed to the “output” taskdoc. The modified drones.py’s line 299 is then edited to include terms such as “force_constants” etc. In my own user directory in a folder named “custom” and inserted a command in both core.py and parse_output.py so that the modified files load each of their subsidiary fromĬ.parse_output.VaspToDb The Original LepsFW parses the vasp output to MongoDB tasks collection using the _output.VaspToDb, which in turn invokes the to do the actual parsing. May I know what is the cleanest way of doing this? However, since the DFPT calculation generates other information in calcs_reversed/output section as well, such as force_constants, normalmode_eigenvals etc, I want to customize the firework to report these information in the output taskdoc too. In the original firework, the LepsFW terminates after generating a task document in MongoDB that reports the following fields in the output taskdoc: epsilon_static, epsilon_static_wolfe, epsilon_ionic, piezo_ionic_tensor, piezo_tensor. I’ve encountered some difficulty customizing a the .LepsFW to output more information into the task document than the default.
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