Make new release 1.1.0 #109
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Merge `master` back to `develop`
Co-authored-by: Tim Callow <t.callow@hzdr.de>
- change `eigenfuncs` to `eigenfuncs_x` - add space between parameter and colon - add missing parameter `v` in `diag_H`
flake8 parses `unbound (...` in docstring as function's signature and issues Warning D402.
Pushes new commits automatically to mirror repo of atoMEC within the CASUS organisation.
Add GitHub actions workflow to mirror to CASUS:
This is a workaround. It would be desirable to skip the deployment step when opening a PR and only execute this step when a PR actually gets merged.
Allow forked repos deploying to GitHub pages:
Automate PyPI upload
Change integral limits in calculation of hartree potential
The deploy step in the GitHub pages workflow is only executed if a reviewer approves the changes of the PR.
With this setup we circumvent the limitations of `GITHUB_TOKEN`. Forks can now deploy to GH pages.
Fixes issue #70
Add constant shift term to `calc_v_Hxc func` in `EnergyAlt` class
Fix issue #97 (overwriting data storage folders with `joblib`)
Co-authored-by: Daniel Kotik <d.kotik@hzdr.de>
Co-authored-by: Daniel Kotik <d.kotik@hzdr.de>
Add function `calc_e_kin_dens` to compute the local kinetic energy density
Improve sparse diagonalization routine
Add orchid ids for Tim, Eli and Attila
Accept negative `n_jobs` parameter for `joblib`
Fix boundary conditions
Fix small error introduced in PR 106
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Make new minor release due to improvements and some new features in the code