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jpferrierjr / Apple-Silicon-GPAW-setup

Ever have trouble installing GPAW on your fancy new arm-based Apple computer? Is MacOSX getting you down when you're just trying to do some DFT work?! Well, worry no more (hopefully... your mileage may vary)! Just install this .sh script and start smiling. 🤓
GNU General Public License v3.0
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Error when installing m1max #3

Closed JYG0620 closed 1 year ago

JYG0620 commented 1 year ago

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html =========================== short test summary info ============================ FAILED test_imports.py::test_imports - pytest.PytestRemovedIn8Warning: Passing None has been deprecated. FAILED test_units.py::test_units[2002] - assert None is not None FAILED test_units.py::test_units[2006] - assert None is not None FAILED test_units.py::test_units[2010] - assert None is not None FAILED test_units.py::test_units[2014] - assert None is not None FAILED calculator/castep/test_castep_interface.py::test_fundamental_params - pytest.PytestRemovedIn8Warning: Passing None has been deprecated. FAILED cli/test_bandstructure.py::test_ase_bandstructure - assert (1 != 0) == False FAILED db/test_db_web.py::test_favicon - AssertionError: assert 204 == 308 FAILED fio/test_animate.py::test_animate - UserWarning: You passed in an explicit save_count=100 which is being ignore... FAILED optimize/test_optimizers.py::test_optimize[MDMin] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[FIRE] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[LBFGS] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[LBFGSLineSearch] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[BFGSLineSearch] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[BFGS] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[GoodOldQuasiNewton] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[GPMin] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[SciPyFminCG] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[SciPyFminBFGS] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[PreconLBFGS] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[PreconFIRE] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[ODE12r] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... FAILED optimize/test_optimizers.py::test_optimize[PreconODE12r] - pytest.PytestReturnNotNoneWarning: Expected None, but optimize/test_optimiz... ERROR calculator/vasp/test_vasp_calculator.py::test_verify_no_run ERROR calculator/vasp/test_vasp_calculator.py::test_check_atoms ERROR calculator/vasp/test_vasp_calculator.py::test_not_atoms[None] ERROR calculator/vasp/test_vasp_calculator.py::test_not_atoms[a_string] ERROR calculator/vasp/test_vasp_calculator.py::test_not_atoms[bad_atoms2] ERROR calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc0] ERROR calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc1] ERROR calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc2] ERROR calculator/vasp/test_vasp_calculator.py::test_vasp_no_cell ERROR calculator/vasp/test_vasp_calculator.py::test_vasp_name ERROR calculator/vasp/test_vasp_calculator.py::test_vasp_get_calculator ERROR calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[ASE_VASP_COMMAND] ERROR calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_COMMAND] ERROR calculator/vasp/test_vasp_calculator.py::test_make_command_envvar[VASP_SCRIPT] ERROR calculator/vasp/test_vasp_calculator.py::test_make_command_no_envvar ERROR calculator/vasp/test_vasp_calculator.py::test_make_command_explicit ERROR vibrations/test_vib.py::TestHarmonicVibrations::test_harmonic_vibrations - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestHarmonicVibrations::test_consistency_with_vibrationsdata - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestHarmonicVibrations::test_json_manipulation - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestHarmonicVibrations::test_vibrations_methods - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestHarmonicVibrations::test_vibrations_restart_dir - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_init - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_energies_and_modes - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_imaginary_energies - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_zero_mass - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_new_mass - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_fixed_atoms - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_dos - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_pdos - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_todict - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_dict_roundtrip - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_dict_indices[indices0-expected_mask0] - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_dict_indices[None-expected_mask1] - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_jmol_roundtrip - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_bad_hessian - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... ERROR vibrations/test_vib.py::TestVibrationsData::test_bad_hessian2d - pytest.PytestRemovedIn8Warning: Support for nose tests is deprecated and wi... = 23 failed, 1594 passed, 302 skipped, 2 xfailed, 2 xpassed, 3 warnings, 36 errors in 102.22s (0:01:42) = Cloning into 'gpaw'...

Thanks for making a nice script, but I'm having problems with ase

jpferrierjr commented 1 year ago

Unfortunately, these are issues with ASE that I can't resolve, as my code just installs the current version of ASE. There are also issues in the test in ASE with pytest itself. But, this doesn't really mean too much for you. It should still work fine.

A good way to test is to open up your terminal and type:

conda activate [the_env_you_created]
ase -h

If it responds with a list of commands, then ASE is installed correctly.

JYG0620 commented 1 year ago

I did what you said and it worked fine, the calculation seems to be working too thank you

2023년 3월 22일 (수) 오전 8:11, John Ferrier @.***>님이 작성:

Unfortunately, these are issues with ASE that I can't resolve, as my code just installs the current version of ASE. There are also issues in the test in ASE with pytest itself. But, this doesn't really mean too much for you. It should still work fine.

A good way to test is to open up your terminal and type:

conda activate [the_env_you_created] ase -h

If it responds with a list of commands, then ASE is installed correctly.

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