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BCDA-APS / mdaviz

Data visualization for mda
https://bcda-aps.github.io/mdaviz/
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Add the mdalib source code #117

Closed prjemian closed 1 month ago

prjemian commented 2 months ago

An alternative to creating a wheel of the mdalib for PyPI is to vendor the files into this package. Considering years could pass between mdalib updates, vendoring might be the better approach. There are just two files, 9kB and 51kB.

-rw-rw-r-- 1 prjemian prjemian 9.1K Sep  2  2022 f_xdrlib.py
-rw-rw-r-- 1 prjemian prjemian  56K Sep  2  2022 mda.py

Also note that PyPI already has packages for mda (analysis of molecular dynamics simulations) and mdalib (kafka, telephony?). If the synApps mdalib package is to be uploaded, it might take the name synApps-mdalib.

Originally posted by @prjemian in https://github.com/BCDA-APS/mdaviz/issues/114#issuecomment-2074044095

prjemian commented 2 months ago

Add this in a pull request, but wait for PR #112 to be merged or there will be many merge conflicts involving import mda.

prjemian commented 2 months ago

Another factor to consider: We'll need a conda package for synApps-mdalib to release mdaviz on conda-forge. There isn't one now.

prjemian commented 2 months ago

If/when synApps-mdalib packages appear, mdaviz could switch at that time.

prjemian commented 2 months ago

Only three files to update:

(base) prjemian@arf:~/.../BCDA-APS/mdaviz$ git grep mda | grep import
mdaviz/mainwindow.py:from .mda_folder import MDA_MVC
mdaviz/mda_folder.py:        from .mda_folder_table_view import MDAFolderTableView
mdaviz/mda_folder.py:        from .mda_file_viz import MDAFileVisualization
mdaviz/mda_folder_table_model.py:from mda import readMDA
mdaviz/mda_folder_table_view.py:from .mda_folder_table_model import HEADERS
mdaviz/mda_folder_table_view.py:        from .mda_folder_table_model import MDAFolderTableModel
mdaviz/select_fields_table_model.py:from .utils import mda2ftm, ftm2mda
mdaviz/select_fields_table_view.py:from mda import readMDA
mdaviz/utils.py:from mda import scanPositioner