Dear developers,
First of all, I would like to thank you for sharing a very useful code. As I understand, it can be used for an arbitrary system by feeding a POSCAR file name instead of JVASP identifier. However, when I change input.json file by setting "structure_path": "POSCAR" , a calculation breaks down throwing an error
Traceback (most recent call last): File "/home.../chipsff/chipsff/run_chipsff.py", line 319, in <module> main() File "/home.../chipsff/chipsff/run_chipsff.py", line 175, in main analyzer.run_all() File "/home.../chipsff/chipsff/general_material_analyzer.py", line 1991, in run_all c44_entry = self.reference_data.get( IndexError: list index out of range
From looking through the code I guess that this part of code tries to retreive data for the system from JARVIS database, but since it is a POSCAR and not JVASP, it fails. Do I miss something or if not, could you change the code so it finishes the calculation for an arbitrary system without retrieving data from the database and throwing the error?
Best regards,
Anton.
Dear developers,
First of all, I would like to thank you for sharing a very useful code. As I understand, it can be used for an arbitrary system by feeding a POSCAR file name instead of JVASP identifier. However, when I change input.json file by setting
"structure_path": "POSCAR", a calculation breaks down throwing an errorTraceback (most recent call last): File "/home.../chipsff/chipsff/run_chipsff.py", line 319, in <module> main() File "/home.../chipsff/chipsff/run_chipsff.py", line 175, in main analyzer.run_all() File "/home.../chipsff/chipsff/general_material_analyzer.py", line 1991, in run_all c44_entry = self.reference_data.get( IndexError: list index out of rangeFrom looking through the code I guess that this part of code tries to retreive data for the system from JARVIS database, but since it is a POSCAR and not JVASP, it fails. Do I miss something or if not, could you change the code so it finishes the calculation for an arbitrary system without retrieving data from the database and throwing the error?
Best regards,
Anton.