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MDAnalysis
Parallel algorithms for MDAnalysis
Fixes # #159 Changes made in this Pull Request: - Replace np.int with "int" - Replace np.int64 with "int64" - Replace np.float64 with "float64" PR Checklist ------------ - [ ]...
### Expected behaviour plt.plot(hbonds.timesteps, hbonds.count_by_time(), lw=2) Plot my function ### Actual behaviour plt.plot(hbonds.timesteps, hbonds.count_by_time(), lw=2) --------------------------------------------------------------------------- AttributeError Traceback (most recent call last) Input In [14], in () ----> 1 plt.plot(hbonds.timesteps,...
### Expected behaviour python >>> from pmda.hbond_analysis import HydrogenBondAnalysis as HBA >>> ### Actual behaviour >>> from pmda.hbond_analysis import HydrogenBondAnalysis as HBA Traceback (most recent call last): File "", line...
### Expected behaviour successfully import pmda.density.DensityAnalysis ### Actual behaviour Error, cant import density in pmda. (MDA edition = 2.0.0) ### Code to reproduce the behaviour ``` python from pmda.density import...
### Expected behaviour I expect to access the results of PMDA in the same way I would do with MDA. ### Actual behaviour After https://github.com/MDAnalysis/mdanalysis/issues/3115 the results in MDA are...
Fixes #146 Changes made in this Pull Request: - removed travis.yml and ci/deploy_docs.sh (not needed anymore) - add GH actions test and doc deployment - test MDAnalysis >= 1.1.1,
Note this only works after https://github.com/MDAnalysis/mdanalysis/pull/2723 is merged to MDAnalysis The key idea is not to break user's current codes and apply multiprocessing to AnalysisBase-based methods in MDAnalysis. i.e. a...
### Expected behaviour pmda works with MDAnalysis 2.0.0 (or at least only installs MDA < 2.0 if it's not compatible) ### Actual behaviour I don't know — needs to be...
### Expected behaviour PMDA runs on all platforms that support MDAnalysis ### Actual behaviour Not sure if it runs on Windows... ### Currently version of MDAnalysis: (run `python -c "import...
CI becomes difficult to support for Python 2.7 (see PR #151 ) because there are no conda packages for MDA 1.1.1 and MDA 2.0 does not support Python 2 anyway....