Comments (3)
Minimal requirements in requirements.txt
TO do for Conda env:
Save env listing: conda list --explicit > bio-env.txt
Recreate from file: conda env create --file bio-env.txt
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Quick conda env build scripts for local env creation added in 0c2e088
Note these are in the docker
dir, and mainly use those builds (or QM3 versions, https://github.com/phockett/Quantum-Metrology-with-Photoelectrons-Vol3/tree/main/docker) as a basis for a local (non-docker) build, although should also work in container.
TODO: tidy up, merge with Docker build files (?), and update at https://github.com/phockett/open-photoionization-docker-stacks
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Note: enabled repo in Zenodo, should automatically pull and generate DOI on next release.
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Related Issues (20)
- Data structures: Xarray datasets and class-based methods HOT 1
- GeomFunc todo & tidy-up HOT 6
- Plotting routines HOT 14
- Code structure, things to tidy up
- Fix Sphinx-RTD build chain HOT 2
- Symmetry and matrix element handling
- ePSdata interface HOT 1
- Wavefunction class and plotting HOT 2
- Spherical functions
- Verify/fix degenerate state handling. HOT 1
- Tests and CI HOT 2
- Backend package updates HOT 1
- Main IO routines
- Xarray attrs (attributes) nested case propagation HOT 2
- Xarray IO code and stacking
- Sample data
- Add citation file and links
- XR selection routines
- MFPADs with polarization calculations
- Holoviews HTML exports in notebook
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