get_hdf5 raises exception

[max-radin]

When I try to call get_hdf5 I get the exception below. This is using pyliqtr 1.3.3 installed through pypi.

Traceback (most recent call last):
  File "/Users/maxradin/Development/scratch/get_hdf5_bug.py", line 2, in <module>
    mol = get_hdf5(140)
          ^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pyLIQTR/utils/get_hdf5.py", line 17, in get_hdf5
    chem_data = pd.read_csv(filename)
                ^^^^^^^^^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/util/_decorators.py", line 211, in wrapper
    return func(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/util/_decorators.py", line 331, in wrapper
    return func(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/io/parsers/readers.py", line 950, in read_csv
    return _read(filepath_or_buffer, kwds)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/io/parsers/readers.py", line 605, in _read
    parser = TextFileReader(filepath_or_buffer, **kwds)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/io/parsers/readers.py", line 1442, in __init__
    self._engine = self._make_engine(f, self.engine)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/io/parsers/readers.py", line 1735, in _make_engine
    self.handles = get_handle(
                   ^^^^^^^^^^^
  File "/Users/maxradin/anaconda3/lib/python3.11/site-packages/pandas/io/common.py", line 856, in get_handle
    handle = open(
             ^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'chemistry_instances.csv'

[kjm538]

This looks like it may be related to #24. Depending on where you're calling from you can specify the full path using get_hdf5(140, filename="path/to/chemistry_instances.csv". The file in question is currently here: Examples/ApplicationInstances/LocalChemistry/chemistry_instances.csv.