Information on how to run the tests

[srmnitc]

Is your feature request related to a problem? Please describe.
This is part of the review over at openjournals/joss-reviews#6286. The project seems to have automated tests, but I could not find instructions on how a user can run the tests. This would allow me to check off the 'Automated Tests' in the review.

Describe the solution you'd like
Add a documentation on how to run tests in both README and documentation page

Describe alternatives you've considered
None

Additional context
None

[JaGeo]

Thank you, @srmnitc . Could you check if this description works: https://jageo.github.io/LobsterPy/dev/dev_installation.html ?

If not, please let us know and we are happy to help.

[JaGeo]

Meanwhile, @naik-aakash and I will be thinking about how to make this documentation part more discoverable.

[srmnitc]

Perfect @JaGeo! That works, I was able to run the tests. Once again, a link to the dev docs would be nice, but everything works very well. Feel free to close the issue.

[srmnitc]

One of my tests failed, could you please tell me if I should do anything more?

============================================================================================== FAILURES ===============================================================================================
_______________________________________________________________________________ TestCLI.test_calc_quality_summary_nacl ________________________________________________________________________________

self = <tests.cli.test_cli.TestCLI object at 0x7f009bdecf90>, tmp_path = PosixPath('/tmp/pytest-of-menon/pytest-59/test_calc_quality_summary_nacl0')

    def test_calc_quality_summary_nacl(self, tmp_path):
        os.chdir(TestDir / "test_data/NaCl_comp_range")
        calc_quality_json_path = tmp_path / "calc_quality_json.json"
        args = [
            "description-quality",
            "--potcar-symbols",
            "Na_pv Cl",
            "--bvacomp",
            "--doscomp",
            "--erange",
            "-20",
            "0",
            "--file-calc-quality-json",
            str(calc_quality_json_path),
        ]
        captured_output = io.StringIO()
        sys.stdout = captured_output

        test = get_parser().parse_args(args)
>       run(test)

/mnt/c/Users/menon/Documents/winrepos/projects-joss/LobsterPy/tests/cli/test_cli.py:376:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
/mnt/c/Users/menon/Documents/winrepos/projects-joss/LobsterPy/lobsterpy/cli.py:1166: in run
    quality_dict = Analysis.get_lobster_calc_quality_summary(
/mnt/c/Users/menon/Documents/winrepos/projects-joss/LobsterPy/lobsterpy/cohp/analyze.py:1608: in get_lobster_calc_quality_summary
    vasprun = Vasprun(path_to_vasprun)
/home/menon/miniconda3/envs/lobsterpy3/lib/python3.11/site-packages/pymatgen/io/vasp/outputs.py:296: in __init__
    self.update_potcar_spec(parse_potcar_file)
/home/menon/miniconda3/envs/lobsterpy3/lib/python3.11/site-packages/pymatgen/io/vasp/outputs.py:1054: in update_potcar_spec
    if potcar := self.get_potcars(path):
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

self = <pymatgen.io.vasp.outputs.Vasprun object at 0x7f00960593d0>, path = True

    def get_potcars(self, path: str | Path) -> Potcar | None:
        """
        Returns the POTCAR from the specified path.

        Args:
            path (str | Path): The path to search for POTCARs.

        Returns:
            Potcar | None: The POTCAR from the specified path or None if not found/no path specified.
        """

        if not path:
            return None

        if isinstance(path, (str, Path)) and "POTCAR" in str(path):
            potcar_paths = [str(path)]
        else:
            search_path = os.path.split(self.filename)[0] if path is True else str(path)
            potcar_paths = [
>               f"{search_path}/{fn}" for fn in os.listdir(search_path) if fn.startswith("POTCAR") and ".spec" not in fn
            ]
E           FileNotFoundError: [Errno 2] No such file or directory: ''

/home/menon/miniconda3/envs/lobsterpy3/lib/python3.11/site-packages/pymatgen/io/vasp/outputs.py:1010: FileNotFoundError
======================================================================================== slowest 30 durations =========================================================================================
16.99s call     tests/cli/test_cli.py::TestCLI::test_cli_interactive_plotter_coops
4.83s call     tests/cli/test_cli.py::TestCLI::test_cli_interactive_plotter_cobi
3.64s call     tests/cli/test_cli.py::TestCLI::test_calc_quality_summary_nacl
1.26s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args0]
1.24s call     tests/cli/test_cli.py::TestCLI::test_hideplot_cli
1.14s call     tests/cli/test_cli.py::TestCLI::test_cli_interactive_plotter
0.57s call     tests/cli/test_cli.py::TestCLI::test_icoxxlist_plots
0.48s call     tests/cli/test_cli.py::TestCLI::test_iaplot_saved
0.47s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args2]
0.47s call     tests/cli/test_cli.py::TestCLI::test_json_saved
0.38s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args1]
0.34s call     tests/cli/test_cli.py::TestCLI::test_plot_saved
0.32s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args3]
0.31s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args5]
0.30s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args4]
0.22s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args8]
0.21s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args7]
0.21s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args15]
0.20s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args11]
0.19s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args13]
0.18s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args14]
0.18s call     tests/cli/test_cli.py::TestCLI::test_lobsterin_generation
0.17s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args16]
0.17s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args10]
0.17s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args17]
0.16s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args6]
0.16s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args18]
0.16s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args12]
0.15s call     tests/cli/test_cli.py::TestCLI::test_cli_results[args9]
0.15s call     tests/cli/test_cli.py::TestCLI::test_lobsterin_generation_error
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! stopping after 1 failures !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1 failed, 34 passed in 40.02s

[JaGeo]

Could you please download the latest main branch, upgrade the pymatgen version (pip install --upgrade pymatgen) and check if the error persists? I assume it is a related to a very recent upgrade in pymatgen. @naik-aakash fixed that error yesterday here on the main branch.

[srmnitc]

Could you please download the latest main branch, upgrade the pymatgen version (pip install --upgrade pymatgen) and check if the error persists? I assume it is a related to a very recent upgrade in pymatgen. @naik-aakash fixed that error yesterday here on the main branch.

This solution worked, thanks.