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Deprecate waterdynamics and replace with waterdynamics mdakit (#4404)
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* towards #4310
* removed waterdynamics code and replaced with import of waterdynamics MDAKit
* Add waterdynamics dep
* Add deprecation docstring notice and see also
* Add deprecationwarning test
* remove unit tests
* update changelog
* Add removal version in changelog
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IAlibay authored Jan 11, 2024
1 parent 8ff8acc commit 846131c
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3 changes: 3 additions & 0 deletions .github/actions/setup-deps/action.yaml
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Expand Up @@ -51,6 +51,8 @@ inputs:
default: 'threadpoolctl'
tqdm:
default: 'tqdm>=4.43.0'
waterdynamics:
default: 'waterdynamics'
# conda-installed optional dependencies
biopython:
default: 'biopython>=1.80'
Expand Down Expand Up @@ -124,6 +126,7 @@ runs:
${{ inputs.scipy }}
${{ inputs.threadpoolctl }}
${{ inputs.tqdm }}
${{ inputs.waterdynamics }}
CONDA_OPT_DEPS: |
${{ inputs.biopython }}
${{ inputs.chemfiles-python }}
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2 changes: 2 additions & 0 deletions package/CHANGELOG
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Expand Up @@ -29,6 +29,8 @@ Changes
is used from python 3.9 to 3.11 (Issue #4401, PR #4402)

Deprecations
* The MDAnalysis.analysis.waterdynamics module has been deprecated in favour
of the waterdynamics MDAKit and will be removed in version 3.0.0 (PR #4404)
* The MDAnalysis.analysis.psa module has been deprecated in favour of
the PathSimAnalysis MDAKit and will be removed in version 3.0.0
(PR #4403)
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