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aiidateam / aiida-cp2k

The CP2K plugin for the AiiDA workflow and provenance engine.
https://aiida-cp2k.readthedocs.io/en/latest/
MIT License
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Many tests are failing with latest version of CP2K #220

Open oschuett opened 2 weeks ago

oschuett commented 2 weeks ago

Many of the aiida-cp2k tests are currently failing:

examples/gaussian_datatypes/example_automatic.py .                       [  1%]
examples/gaussian_datatypes/example_explicit.py .                        [  3%]
examples/single_calculations/example_bands.py F                          [  5%]
examples/single_calculations/example_dft.py .                            [  7%]
examples/single_calculations/example_dft_atomic_kinds.py .               [  9%]
examples/single_calculations/example_failure.py F                        [ 10%]
examples/single_calculations/example_geopt.py F                          [ 12%]
examples/single_calculations/example_max_error.py F                      [ 14%]
examples/single_calculations/example_mm.py F                             [ 16%]
examples/single_calculations/example_mm_md.py F                          [ 18%]
examples/single_calculations/example_multiple_force_eval.py .            [ 20%]
examples/single_calculations/example_no_struct.py F                      [ 21%]
examples/single_calculations/example_precision.py F                      [ 23%]
examples/single_calculations/example_restart.py F                        [ 25%]
examples/single_calculations/example_structure_through_file.py .         [ 27%]
examples/workchains/example_base_energy_restart.py F                     [ 29%]
examples/workchains/example_base_failed_restart.py .                     [ 30%]
examples/workchains/example_base_geoopt_restart.py F                     [ 32%]
examples/workchains/example_base_md_reftraj_restart.py F                 [ 34%]
examples/workchains/example_base_md_restart.py F                         [ 36%]
test/test_datatype_helpers.py ....                                       [ 43%]
test/test_gaussian_datatypes.py F...FFFF                                 [ 58%]
test/test_input_generator.py .........                                   [ 74%]
test/test_parser.py .............                                        [ 98%]
test/test_xyz.py .                                                       [100%]

A few tests have been failing for a long time (#214) and then things broke completely between March 26th and 28th. I manged to get some of the tests to pass again (https://github.com/cp2k/cp2k/pull/3760), but as mentioned above many are still failing.