aiida-core 2.x compatibility changes #48
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Removing the reentry command from the tests as it is not needed for aiida-2.x Removing the md_multi capability of reading the restart for each stage, as it is incompatible with aiida-2.x Fixing the last of the tests that was blocking the aiida-2.x adoption. Removing unnecessary tests and adding an older version of lammps for testing. Fixing an issue in which the lammps version could not be parsed properly when it was not only a datetime.
Codecov Report
@@ Coverage Diff @@
## develop #48 +/- ##
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- Coverage 81.88% 81.83% -0.05%
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Files 30 30
Lines 2335 2318 -17
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- Hits 1912 1897 -15
+ Misses 423 421 -2
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pyproject.toml
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| @@ -23,7 +23,7 @@ classifiers = [ | |||
| keywords = ["aiida", "workflows", "lammps"] | |||
| requires-python = ">=3.8" | |||
| dependencies = [ | |||
| "aiida-core[atomic-tools]>=1.4.0,<2.0.0", | |||
| "aiida-core[atomic-tools]>=2.0.0,<3.0.0", | |||
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I think the psycop2g-binary pinning can be removed here now?
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You want me to remove the psycopg2-binary<2.9 by psycopg2-binary? It is just that the diff in the pyproject.toml is showing a change in the version of aiida-core that already exists.
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yep, this was indeed fixed upstream for aiida-core 2.0: aiidateam/aiida-core#5104
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I guess we don't really to explicitly set psycog-binary2 as a dependency right? as it is an aiida-core dependency. The same for ase as it is installed via aiida-core[atomic-tools].
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I guess we don't really to explicitly set psycog-binary2 as a dependency right?
yeh this was only there before, to fix an upstream bug in aiida-core 1.x
The same for ase as it is installed via
aiida-core[atomic-tools].
yep, can remove that, since we don't use ase anywhere in the actual aiida-lammps code base
pyproject.toml
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| "psycopg2-binary<2.9", | ||
| "ase>=3.12.0,<4.0.0", | ||
| "aiida-core[atomic-tools]>=2.0.0,<3.0.0", | ||
| "psycopg2-binary", |
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this can be removed entirely
Removing the explicit ase dependency as it is installed via aiida-core[atomic_tools].
Changing the code so that it is compatible with aiida-2.x. Fixes #40