Update ASE - Githubissues

stfc / janus-core

Tools for machine learnt interatomic potentials

https://stfc.github.io/janus-core/

BSD 3-Clause "New" or "Revised" License

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Update ASE #178

Closed ElliottKasoar closed 2 months ago

ElliottKasoar commented 2 months ago

A new release of ASE has now been published, which breaks a few tests:

[x] tests/test_eos_cli.py::test_eos
[x] tests/test_geom_opt.py::test_hydrostatic_strain
[x] tests/test_geom_opt.py::test_restart
[x] tests/test_geomopt_cli.py::test_traj
[x] tests/test_geomopt_cli.py::test_fully_opt
[x] tests/test_geomopt_cli.py::test_fully_opt_and_vectors
[x] tests/test_single_point.py::test_single_point_write
[x] tests/test_single_point.py::test_single_point_write_kwargs
[x] tests/test_singlepoint_cli.py::test_singlepoint

These need resolving before ASE can be unpinned (see: #177).

alinelena commented 2 months ago

i will suggest to update the ase version and the tests in the same pr.