[Bug]: Running error in the GAP example in notebook

[aishwaryo]

Email (Optional)

No response

Version

v2024.6.13 latest

Which OS(es) are you using?

• MacOS
• Windows
• Linux

What happened?

I have installed GAP using https://github.com/libatoms/QUIP. I am attempting the example give in the notebook but getting some error. using 'which gap_fit' yields the correct path.

Code snippet

gap = GAPotential()
gap.train(
    train_structures=train_structures,
    train_energies=train_energies,
    train_forces=train_forces,
    sparse_method="cur_points",
    l_max=8,
    n_max=8,
    e0=-0.97,
    n_sparse=200,
    cutoff=5.0,
)

Log output

if not which("gap_fit"):
SYSTEM ABORT: Exit: Mandatory argument(s) missing...   
STOP 1
Traceback (most recent call last):

  Cell In[11], line 2
    gap.train(

  File ~/.local/lib/python3.8/site-packages/maml/apps/pes/_gap.py:364 in train
    tree, element_param, potential_label = get_xml(xml_filename)

  File ~/.local/lib/python3.8/site-packages/maml/apps/pes/_gap.py:350 in get_xml
    tree = ET.parse(xml_file)

  File ~/anaconda3/lib/python3.8/xml/etree/ElementTree.py:1202 in parse
    tree.parse(source, parser)

  File ~/anaconda3/lib/python3.8/xml/etree/ElementTree.py:584 in parse
    source = open(source, "rb")

FileNotFoundError: [Errno 2] No such file or directory: 'train.xml'

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