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Add scale_factor write support for NetCDF writer #3294

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Merged
lilyminium merged 18 commits into from
Aug 20, 2021
Merged

Add scale_factor write support for NetCDF writer #3294

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e293b76
Add scale_factor write support, refactor some of the read
IAlibay May 8, 2021
3246fe7
Completes test, adds changelog entry
IAlibay May 8, 2021
744ca16
fix pep8
IAlibay May 8, 2021
1f4ad8c
turn off mmap for fixtures
IAlibay May 8, 2021
c7e8a5f
Switch order
IAlibay May 8, 2021
6b1b545
Merge branch 'develop' into netcdf-scale
IAlibay May 8, 2021
b1b5216
Merge branch 'netcdf-scale' of github.com:IAlibay/mdanalysis into net…
IAlibay May 8, 2021
7c4a374
Apply suggestions from code review
IAlibay May 10, 2021
66be2a0
Fix maskandscale issues
IAlibay Aug 17, 2021
14349d5
Merge branch 'develop' into netcdf-scale
IAlibay Aug 17, 2021
8f244fe
Remove FutureWarning about scale_factors
IAlibay Aug 17, 2021
a6952a6
Simplifies scaled writing
IAlibay Aug 17, 2021
6ad2089
Adds scipy.io.netcdf only test
IAlibay Aug 17, 2021
749886d
remove extra docs line
IAlibay Aug 19, 2021
a83dd6c
Address review comments
IAlibay Aug 20, 2021
2bf5a1b
Merge branch 'netcdf-scale' of github.com:IAlibay/mdanalysis into net…
IAlibay Aug 20, 2021
fe710f5
Merge branch 'develop' into netcdf-scale
orbeckst Aug 20, 2021
46f63ef
Update package/MDAnalysis/coordinates/TRJ.py
IAlibay Aug 20, 2021
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3 changes: 3 additions & 0 deletions package/CHANGELOG
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Original file line number Diff line number Diff line change
Expand Up @@ -205,6 +205,9 @@ Enhancements
to transfer data from HDF5 file into timestep. (PR #3293)

Changes
* NCDFWriter now allows for the writing of `scale_factor` attributes for
trajectory variables. Default writing is no `scale_factor` except for
velocities where it is 20.455 (Issue #2327)
* Update the API for coordinate writers to reflect practice:
start. stop, step are not required anymore (#3392)
* Aliased bfactors to tempfactors (Issue #1901, PR#3345)
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