Source code for tcutility.errors
"""Module containing errors to distinguish between tcutility-specific errors and general python errors from other packages / scripts."""
from tcutility.log import loadbar
some_list = {"a": 1, "b": 2, "c": 3}
loadbar(some_list)
[docs]
class TCError(Exception):
"""Base class for all errors in the tcutility package."""
pass
[docs]
class TCJobError(TCError):
"""An error that occurs when a job fails to run properly."""
def __init__(self, job_class: str, message: str):
self.job_class = job_class
self.message = message
super().__init__(f"Error in job class {job_class}: {message}")
[docs]
class TCMoleculeError(TCError):
"""An error that occurs when a molecule is not in a valid state."""
pass
# -----------------
# ADF-related errors
# -----------------
[docs]
class TCCompDetailsError(TCError):
"""An error that occurs when the computation details are not in a valid state. It expects a section such as a "Functional" or "Basis set" and a message."""
def __init__(self, section: str, message: str):
self.section = section
self.message = message
super().__init__(f"Error in {section}: {message}")
# -----------------
# Package / Dependency installation errors
# -----------------
[docs]
class MissingOptionalPackageError(TCError):
"""
Missing optional package related error.
This is a template taken from the PLAMS package
(https://github.com/SCM-NV/PLAMS/blob/trunk/src/scm/plams/core/errors.py).
"""
extras_install = {
"pandas": "vdd",
"attrs": "vdd",
"openpyxl": "vdd",
"matplotlib": "plot",
"scipy": "analysis",
"networkx": "analysis",
"h5py": "analysis",
"docx": "report",
"htmldocx": "report",
"opencv-python": "report",
"pyfmo": "adf",
"requests": "cite",
}
def __init__(self, package_name: str):
msg = f"The optional package '{package_name}' is required for this TCutility functionality, but is not available. "
if (extras_name := self.extras_install.get(package_name, None)) is not None:
msg += f"It can be installed using the command: pip install 'tcutility[{extras_name}]'. "
msg += "Please install and try again."
super().__init__(msg)
TCutility