I have encountered an issue with the pqanalysis cli tool with the continue_input tool; the following command throws an error:
pqanalysis continue_input <run-01.in>
Input file key "rpmd_start_file" not defined in input file.
ERROR: PQAnalysis.PQInputFileReader - PQValueError
Actual n (68) and input file n (01) do not match.
Traceback (most recent call last):
File "/home/ape/.conda/envs/pq/bin/pqanalysis", line 8, in <module>
sys.exit(main())
^^^^^^
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/cli/main.py", line 58, in main
sub_parser_dict[args.cli_command].run(args)
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/cli/continue_input.py", line 8
8, in run
continue_input_file(args.input_file, args.number, input_format)
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/decorator.py", line 232, in fun
return caller(func, *(extras + args), **kw)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/type_checking.py", line 113, i
n runtime_type_checking
return func(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/io/api.py", line 63, in contin
ue_input_file
reader.continue_input_file(n)
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/io/input_file_reader/pq/pq_inp
ut_file_reader.py", line 107, in continue_input_file
self.logger.error(
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/utils/custom_logging.py", line
215, in error
self._log(logging.ERROR, msg, args, exception=exception, **kwargs)
File "/home/ape/.conda/envs/pq/lib/python3.12/site-packages/PQAnalysis/utils/custom_logging.py", line
154, in _log
raise exception(msg) # pylint: disable=broad-exception-raised
^^^^^^^^^^^^^^^^^^^^
PQAnalysis.exceptions.PQValueError: Actual n (68) and input file n (01) do not match.```
[Slack Message](https://molarverse.slack.com/archives/C075KJ71LN4/p1717161092782549?thread_ts=1717161092.782549&cid=C075KJ71LN4)
So now this issue schould be fixed - the input file you gave is still not working yet. But the error message is now fixed to give the correct error why this is not possible (yet).
I have encountered an issue with the pqanalysis cli tool with the continue_input tool; the following command throws an error:
pqanalysis continue_input <run-01.in>