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Update the load_template function call in both write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py. #40

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wverastegui opened this issue Oct 1, 2024 · 0 comments · Fixed by #43
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Update the load_template function call in both write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py. #40

wverastegui opened this issue Oct 1, 2024 · 0 comments · Fixed by #43
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wverastegui commented Oct 1, 2024 •
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The error below appeared when running the scripts write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py on the HPC.

Input file used:
scores_lower_than_200_mol_per_class_name_smiles.zip

qcxms_template = load_template("templates", "qcxms_input_template.in") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: load_template() takes 1 positional argument but 2 were given

Hint: Update the function call to load_template("qcxms_input_template.in")
@wverastegui wverastegui changed the title Call function load_template in the write_dirs_files_for_gamess_qcxms.py needs to be updated Update calling function load_template in the write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py Oct 14, 2024
@wverastegui wverastegui changed the title Update calling function load_template in the write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py Update the load_template function call in both write_dirs_files_for_gamess_qcxms.py and extract_coords_into_inp_xyz.py. Oct 14, 2024
@wverastegui wverastegui self-assigned this Nov 5, 2024
@wverastegui wverastegui mentioned this issue Nov 5, 2024
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@hechth hechth closed this as completed Nov 18, 2024
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Updated load_template function calling and read_coordinates () RECETOX/ei_spectra_predictions
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@hechth @wverastegui