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Recent Releases of epsproc

epsproc - v1.3.2-dev-3d-QM3-310723: Archived version to match Quantum Metrology with Photoelectrons Vol. 3 build at submission

Archived to match code status at last build of the Quantum Metrology with Photoelectrons Vol. 3 book, at submission 31st July 2023 (matching source at QM3 v310723pm).

Note this version is from 3d-AFPAD-dev branch, which includes experimental/test code for 3D alignment cases - this is not yet finalised nor verified, but was used for the test cases in the book (see branch commits for more details, and notes at https://github.com/phockett/ePSproc/issues/26#issuecomment-1640541159).

Full Changelog: https://github.com/phockett/ePSproc/compare/v1.3.2-dev-020922...v1.3.2-dev-3d-QM3-310723

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Published by phockett almost 3 years ago

epsproc - v1.3.2-dev-020922:

Archived for case-study manuscript, Topical Review: Extracting Molecular Frame Photoionization Dynamics from Experimental Data, available on Authorea and accompanying Figshare archive.

Main changes since last release:

  • 29/06/22: Updated file IO routines for HDF5 ede98a5ad1ab5240d31f30e7a1eebab43b2da810 and docs e4a8f41a0af8cefb2e43b74cd3dc44be893cdbcf
  • July 2022: Various updates to checkDims() functionality and debug e.g. 2fea3be1bb199c7a9063f66325d557e065e506b6
  • Aug 2022: Added some flexibility on dims to lmPlot() routines for figure output.

- Jupyter Notebook
Published by phockett almost 4 years ago

epsproc - v1.3.1 stable

Merge dev version changes, for details see https://github.com/phockett/ePSproc/releases/tag/v1.3.1-dev

(This version on PyPi)

- Jupyter Notebook
Published by phockett about 4 years ago

epsproc - v1.3.1-dev: Collected updates inc. Density Matrix routines and backend pkg version fixes

(This version from PyPi.)

Main additions since v1.3.0 release (17/08/21):

  • 30/08/21: Density matrix codes added (at v3) https://github.com/phockett/ePSproc/commit/f5e4019686aa3a24e9fff19b273b4b03372cfe19, plus updates 21/03/22 https://github.com/phockett/ePSproc/commit/7b17ad05d41868a343ca0b2b24832d0a73d333de
  • Various: Improvements to checkDims() and associated routines
    • 26/08/21: stacked dim handling added https://github.com/phockett/ePSproc/commit/ad99788a160390b055632dff7963b11017268b13
    • 29/09/21: added basic Pandas dataframe support https://github.com/phockett/ePSproc/commit/9c6c96cef3b1d7c45d920943155d0fa88e48bb99
    • 23/06/22: added support for non-dimensional dim handling https://github.com/phockett/ePSproc/commit/5c34c04e99f03ec087a91ef1053ca7e2f73bab21
  • 27/01/22: HVplot support in BLMplot() https://github.com/phockett/ePSproc/commit/6bcc112d694ee17b05559678a9bb92e9f33df873
  • 07/03/22: Updated EDCS seg parsing https://github.com/phockett/ePSproc/commit/956f7a948c649b50ccd4f358d6762ada9f06f322
  • May 2022: improved file IO in writeXarray() (https://github.com/phockett/ePSproc/commit/e3988d061d2e6b4e100d226ab4d7ff3f343e3a7c) and readXarray() (https://github.com/phockett/ePSproc/commit/16626ea849ba4ed5c0fc03d8ce22e68552045c91). (Further improvements are still ongoing, see https://github.com/phockett/ePSproc/issues/8.)
  • 07/06/22: Implmented general restack() routine https://github.com/phockett/ePSproc/commit/fa8522eaad66f75209877ac1bf3ed8e0e5ca440a
  • 23/06/22: Added deconstructDims() and reconstructDims() for Xarray <> dict handling https://github.com/phockett/ePSproc/commit/8512be396cf3d8ccefad8989f35886b51e4bd38e (Further improvements are still ongoing, see https://github.com/phockett/ePSproc/issues/8.)

Bug-fixes & docs

  • 30/08/21: added density matrix dev & demo notebooks https://github.com/phockett/ePSproc/commit/dca627545d5996a1f3b7f7189a1a6ae2b74b9257 (plus updates https://github.com/phockett/ePSproc/commit/fe84812e382fdcf0c5329c5ae57e82c0053054c8)
  • 27/01/22: Docs update, including use of Holoviews plotters https://github.com/phockett/ePSproc/commit/5702484c271515aa621be4f29c5b7ea4bf26c521
  • 01/04/22: Various updates for Python > 3.8, and current versions of Xarray (v2022.03.0 (2 March 2022)) and associated build-chain https://github.com/phockett/ePSproc/commit/05992ca80f1d9aa18d7826127bbfef8d7a4e1933 and https://github.com/phockett/ePSproc/pull/51. Changes should be non-breaking for older build-chains, except note https://github.com/phockett/ePSproc/commit/09fe7decd052b4d8c972d64e9f7c914e4f2343f2, which may not be back-compatible - TBC.

See dev-branch commit history for more: https://github.com/phockett/ePSproc/commits/dev

- Jupyter Notebook
Published by phockett about 4 years ago

epsproc - v1.3.0: v1.3.0-dev plus doc updates and release

See v1.3.0-dev for main changes.

This version includes additional file reorg and some doc updates for release.

- Jupyter Notebook
Published by phockett almost 5 years ago

epsproc - v1.3.0-dev: Classes implemented, general tidy-up, more testing and some restructuring (may break old code).

Consolidated updates since v1.2.5-dev (and v1.2.6 release).

(This version from PyPi.)

Main additions since v1.2.6 release:

  • Sept/Oct 2020: main class methods development, more-or-less completed by 20/10/20 commit https://github.com/phockett/ePSproc/commit/aaddba4a60c6122268ddaa76ed935609a0a7ae48
  • 28/10/20: added Wigner delay routine https://github.com/phockett/ePSproc/commit/9057dad49cbe5a4069942404d4e2c2f97ecef6e5
  • 30/10/20: added Pandas tabulation functionality https://github.com/phockett/ePSproc/commit/f6fb781341ad0e1611d81438d117c15ebb46c667
  • 02/02/21: added approximate AF wavefunction routine https://github.com/phockett/ePSproc/commit/69d9a590f7fbf8fb8c6b67487738c19c85232f36
  • 26/03/21: added environment files https://github.com/phockett/ePSproc/commit/b4f070357ba53010c3d2db32171b4ae0d00575b4
  • 03/05/21: added wavefunction animation routines https://github.com/phockett/ePSproc/commit/c4457ab7c830b4a91f248351a66f9f87890bd422
  • 10/05/21: added basis set return routines for use with PEMtk and matrix element fitting https://github.com/phockett/ePSproc/commit/7554f8333395af38fc3687a5f697fcbe22255f1c
  • 31/05/21: added ADMplot() https://github.com/phockett/ePSproc/commit/714bde678506dc8adf59c4e6826e28a60a3e37e8
  • 06/08/21: added degenerate state handling to AF geom routine https://github.com/phockett/ePSproc/commit/2153b3139a3b7cabad8e14695e0981b4303683db
  • 11/08/21: added basic Docker bulid https://github.com/phockett/ePSproc/commit/926448be349b709c4bd49ca0b709385c5937d52b

Bug-fixes & docs

  • 20/10/20: added base class demo notebook https://github.com/phockett/ePSproc/commit/2a0b584bfbd1414127ffb4fc1813de30418631e4
  • 06/11/20: fixed half-int QN handling https://github.com/phockett/ePSproc/commit/c1209e9c46f2a4891ecd233255980c1849cef101
  • 19/01/21: lmPlot debug https://github.com/phockett/ePSproc/commit/dfeff66a2ed0ff5a3c0c39f18b67cf4c90945cfd
  • 20/04/21: skip missing file segments instead of throwing errors https://github.com/phockett/ePSproc/commit/df051d36497a682004efbb529f118b58d7de6254
  • 31/05/21: fixed ongoing dim issues with singleton pol dim https://github.com/phockett/ePSproc/commit/da12376cc36f640d8974f5ce2c121be3d391caab
  • 09/08/21: added degenerate state notebooks https://github.com/phockett/ePSproc/commit/51d4d8426a277fd788cb71aae1fb2d325a7e126f
  • 09/08/21: added Matlab version demo notebook https://github.com/phockett/ePSproc/commit/d7ca614181e1a5e2c96cfbe5824727917c63a920
  • 12/08/21: added & updated installation notes and files https://github.com/phockett/ePSproc/commit/e19167b9ec554af0dadcfc66e0c57a542cc4bc1d

See dev-branch commit history for more: https://github.com/phockett/ePSproc/commits/dev

- Jupyter Notebook
Published by phockett almost 5 years ago

epsproc - v1.2.6 merge v1.2.5-dev updates to master.

Merges v1.2.5-dev updates to master, with version bump for PyPi package.

New code is still pretty messy, issues to be cleared up for v1.3.0.

- Jupyter Notebook
Published by phockett almost 6 years ago

epsproc - v1.2.5-dev: Geometric code for AF, epsData interface, wavefunction plotting

Updated v1.2.5 source, with new functionality and bug fixes from March - Sept. 2020, but still back-compatible. The next release (v1.3.0) will include significant restructuring which will likely break old code. New additions in this version are now working & tested, but still need some work & tidying up.

(This version from PyPi.)

Main additions since v1.2.5 release:

The main change is the addition of tensor-based BLM computations, which are now verified, and much faster than previous codes. There are some new classes too, although these are still in the development stages.

  • 27/04/20: added E-field class https://github.com/phockett/ePSproc/commit/04c2cc3fcaf46faa6ef7d99664d979d1f513c06d
  • 19/05/20: added volumetric and orbital plotting functionality https://github.com/phockett/ePSproc/commit/2d93bb14dcb8620c288d8373cd234da0922e601c
  • 15/06/20: added AFBLM code, geometric version https://github.com/phockett/ePSproc/commit/cb555e579534d8007dbaa66447f44a5cb24349e7
  • 04/07/20: added Holoviews-based plotting codes https://github.com/phockett/ePSproc/commit/625ebc03fadb2aaf0b9c314b2fab562210a8ea8b
  • 18/07/20: added wfPlotter class for wavefunction plotting https://github.com/phockett/ePSproc/commit/1766d25f04cd480d23b54b20cf4e3898495df888
  • 20/07/20: added ePSdata interface class https://github.com/phockett/ePSproc/commit/0a51a59b136982143616fe293ec5aae30a9724f1

Bug fixes & notebooks:

  • 09/05/20: added ePS tutorial notebooks https://github.com/phockett/ePSproc/commit/26531e5df8af2cf2ee4b54561bc4839d4d0d2f41
  • 22/06/20: LF formalism (geometric version) notes and testing added https://github.com/phockett/ePSproc/commit/5524129d7e6472fa6344640a09f71e00fb3e179f
  • 30/07/20: added ePSdata demo notebooks https://github.com/phockett/ePSproc/commit/9feed8ce140ecd30f3abfe7f7c3f590a53d90fb0
  • Aug/Sept 2020: various bug fixes and code validation.
  • 09/09/20: Finally fixed geometric codes and verified, https://github.com/phockett/ePSproc/commit/97a064eb9f07653e7d8d13578f038f3683960a69

- Jupyter Notebook
Published by phockett almost 6 years ago

epsproc - v1.2.5 Minor bug fixes, mostly in lmPlot()

See https://github.com/phockett/ePSproc/compare/v1.2.4...master

- Jupyter Notebook
Published by phockett over 6 years ago

epsproc - v1.2.4 collected debug.

Very minor bug fixes...

  • Fixed Read-the-docs build errors.
  • Debugged molInfoParse() read ExpOrb issues.

- Jupyter Notebook
Published by phockett over 6 years ago

epsproc - v1.2.3 ADM & Euler angles Xarray functionality plus debug

Main changes since v1.2.2

  • 10/01/20: Updated MFBLM() for Euler angle Xarrays.
  • 04/12/19: Added setPolGeoms() routine, including Euler angle handling as Xarray of quaternions (may be incompatible with some older functions).
  • 02/12/19: Fixed SF multiplication & XS scaling issues.
  • Various: Improvements & debug for lmPlot() routine.
  • Various: General debug.

- Jupyter Notebook
Published by phockett over 6 years ago

epsproc - v1.2.2 bug fixes and updates

Main changes since v1.2.0

20/11/19 Added AFBLM() function for aligned frame calculations - still under testing.

19/11/19 Added lmPlot() routine for plotting matrix elements and Blms using Seaborn Clustermap.

12/11/19 v1.2.1 release with bug fixes.

- Jupyter Notebook
Published by phockett over 6 years ago

epsproc - v1.2.0 Stable & fully functional python version

Updated python version, covering all functionality of original Matlab release, including MF-BLM calculation.

Main changes since v1.1.0

07/11/19 Added basic molecular structure plotter.

06/11/19 Added jobInfo and molInfo data structures, from ePS file via :py:func:epsproc.IO.headerFileParse() and :py:func:epsproc.IO.molInfoParse(). Still needs a bit of work, and may want to implement other (comp chem) libraries here.

14/10/19 Added/debugged read functions for CrossSecion segments.

27/09/19 Added read functions for EDCS segments.

17/09/19 Added read/write to/from netCDF files for Xarrays. Use built-in methods, with work-arounds for complex number format issues.

10/09/19 Basic BLM calculation + demo iPython code implemented.

- Jupyter Notebook
Published by phockett over 6 years ago

epsproc - v1.1.0 First Python release.

Basic python functionality implemented. Packaged & uploaded to Pypi. Docs now on Read the Docs: https://epsproc.readthedocs.io

- Jupyter Notebook
Published by phockett almost 7 years ago

epsproc - ePSproc v1.0.1 Matlab Stable

Stable ePSproc Matlab code August 2019.

Similar to original release, v.1.0.0 August 2016, with a few minor accumulated bug fixes & improvements.

Future releases will concentrate on Python code development.

- Jupyter Notebook
Published by phockett almost 7 years ago

epsproc - ePSproc release v1.0.0

ePSproc initial release.

- Jupyter Notebook
Published by phockett almost 10 years ago