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Merge pull request #15 from maurergroup/run_utils_enhancements
Run utils enhancements - Made run_utils decorator more user friendly. Arguments are now optionally and specified in the decorator rather than the function being decoraed - Added tests for run_utils - Minor docstring improvements - CI will now only build docs on PR, and will deploy on push
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,40 +1,48 @@ | ||
| import os.path | ||
| import warnings | ||
| from functools import wraps | ||
|
|
||
|
|
||
| def no_repeat(func): | ||
| def no_repeat( | ||
| original_func=None, | ||
| *, | ||
| output_file: str = "aims.out", | ||
| calc_dir: str = "./", | ||
| force: bool = False, | ||
| ): | ||
| """ | ||
| Don't repeat the calculation if aims.out exists in the calculation directory. | ||
| A kwarg must be given to the decorated function called `calc_dir` which is the | ||
| directory where the calculation is to be performed. | ||
| Parameters | ||
| ---------- | ||
| output_file : str, default='aims.out' | ||
| The name of the output file to check for. | ||
| calc_dir : str, default="./" | ||
| The directory where the calculation is performed | ||
| force : bool, default=False | ||
| If True, the calculation is performed even if aims.out exists in the calculation | ||
| directory. | ||
| Raises | ||
| ------- | ||
| ValueError | ||
| if the `calc_dir` kwarg is not a directory | ||
| """ | ||
|
|
||
| @wraps(func) | ||
| def wrapper_no_repeat(*args, **kwargs): | ||
| if "calc_dir" in kwargs and "force" in kwargs: | ||
| if not os.path.isdir(kwargs["calc_dir"]): | ||
| raise ValueError(f"{kwargs.get('calc_dir')} is not a directory.") | ||
|
|
||
| if kwargs["force"]: | ||
| def _no_repeat(func): | ||
| @wraps(func) | ||
| def wrapper(*args, **kwargs): | ||
| if not os.path.isdir(calc_dir): | ||
| raise ValueError(f"{calc_dir} is not a directory.") | ||
| if force: | ||
| return func(*args, **kwargs) | ||
| if not os.path.isfile(f"{kwargs.get('calc_dir')}/aims.out"): | ||
| if not os.path.isfile(f"{calc_dir}/{output_file}"): | ||
| return func(*args, **kwargs) | ||
| else: | ||
| print( | ||
| f"aims.out already exists in {kwargs.get('calc_dir')}. Skipping " | ||
| "calculation." | ||
| ) | ||
| print(f"aims.out already exists in {calc_dir}. Skipping calculation.") | ||
|
|
||
| return wrapper | ||
|
|
||
| else: | ||
| warnings.warn( | ||
| "'calc_dir' and/or 'force' kwarg not provided: ignoring decorator" | ||
| ) | ||
| if original_func: | ||
| return _no_repeat(original_func) | ||
|
|
||
| return wrapper_no_repeat | ||
| return _no_repeat |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,52 @@ | ||
| import pytest | ||
| import os | ||
| from dfttoolkit.utils.run_utils import no_repeat | ||
|
|
||
|
|
||
| class TestNoRepeat: | ||
|
|
||
| calc_dir = ( | ||
| f"{os.path.dirname(os.path.realpath(__file__))}/fixtures/default_aims_calcs/1" | ||
| ) | ||
|
|
||
| def test_specified_dir_not_found(self): | ||
| @no_repeat(calc_dir="bogus") | ||
| def to_be_decorated(): | ||
| return True | ||
|
|
||
| with pytest.raises(ValueError) as excinfo: | ||
| to_be_decorated() | ||
|
|
||
| assert "bogus is not a directory." == str(excinfo.value) | ||
|
|
||
| @pytest.mark.parametrize( | ||
| ("calc_dir", "force", "expected"), | ||
| [ | ||
| ("./", False, True), | ||
| ( | ||
| f"{os.path.dirname(os.path.realpath(__file__))}/fixtures/default_aims_calcs/1", | ||
| True, | ||
| True, | ||
| ), | ||
| ], | ||
| ) | ||
| def test_default_dir_no_args(self, calc_dir, force, expected): | ||
| @no_repeat(calc_dir=calc_dir, force=force) | ||
| def to_be_decorated(): | ||
| return True | ||
|
|
||
| assert to_be_decorated() == expected | ||
|
|
||
| def test_no_repeat(self, capfd): | ||
| @no_repeat(calc_dir=self.calc_dir) | ||
| def to_be_decorated(): | ||
| return True | ||
|
|
||
| to_be_decorated() | ||
|
|
||
| out, err = capfd.readouterr() | ||
| assert ( | ||
| out | ||
| == f"aims.out already exists in {self.calc_dir}. Skipping calculation.\n" | ||
| ) | ||
| assert err == "" |