RIMSEval v2.1.0

New features

• Add support for KORE LST to CRD transformation

New dev features

• Switch dev to UV
• Support python 3.12

What's Changed

• Add support to transfer KORE LST files to CRD by @trappitsch in #134
• add a workflow to release to pypi by @trappitsch in #135

Full Changelog: v2.0.2...v2.1.0

RIMSEval v2.0.2

Functional updates

• Now supports Python 3.11, since we upgraded numba to v0.57.1.

Behind the scenes upgrades.

• Update workflow slightly
• Change version management to use flit-scm
• Lint the test suite

What's Changed

[pre-commit.ci] updates have been omitted.

• Fix lint by @trappitsch in #67
• Drop black, remove flake8, bandit restrictions by @trappitsch in #69
• update requirements with latest numba by @trappitsch in #71
• Export integrals to file by @trappitsch in #72
• Update badges after coverage switch by @trappitsch in #76
• add note to uninstall executable before updating to new version by @trappitsch in #77
• Upgrade numba to 0.57.1 by @trappitsch in #81
• Change version management to flit-scm, update copyright years by @trappitsch in #83
• Lint test suite by @trappitsch in #86

Full Changelog: v2.0.1...v2.0.2

RIMSEval v2.0.1

Bug fixes

Release v2.0.1 fixes several bugs and has some minor enhanements. Bug fixes include:

• When background correction was activated in settings, this was not saved (or read in) to (from) the calibration file. Now it is.
• Extending integrals while background defintions exist results in auto-adjustments of backgrounds such that overlap cannot occur anymore.
• In the matplotlib toolbar, the move spectrum button also deactivates after using it. It therefore has the same behavior as the zoom button.
• Background definitions are now by default sorted identically to the the integrals, i.e., by Z, A, and then starting mass of the background.
• Integral drawing now sorts the integrals the same way as when defining them in the set / edit dialog.
• Autoscaling of plot now deactivates when opening a new spectrum.

Enhancements

The package now contains a verbosity level (see the package __init__.py file and documentation). Here, the user can set how verbose the package should be. By default, error messages such as no peaks found (happens often when using automatic mass calibration optimization) and division with zero when calculating delta values are now ignored since they don’t matter for any other behavior.

What's Changed

• Fix issue template and update by @trappitsch in #52
• Bug fixes and minor enhancements by @trappitsch in #53
• Add a verbosity feature by @trappitsch in #54
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #55
• Bump version to 2.0.1 by @trappitsch in #56

Full Changelog: v2.0.0...v2.0.1

RIMSEval v2.0.0

First release of the stable v2.0.0. Full coverage for the whole program is now included, except for the GUIs, which are excluded from testing.

What's Changed since v2.0.0.dev7

• Improve test suite towards v2.0.0 release by @trappitsch in #43
• Enhance Cut Spectrum Function by @trappitsch in #45
• Improve coverage on Peirce criterion by @trappitsch in #46
• Update numba to 0.56 and move numpy up to 1.22 by @trappitsch in #47
• Bump version to release of v2.0.0 by @trappitsch in #48
• Update docs to add info on stable versions by @trappitsch in #49

Full Changelog: v2.0.0.dev7...v2.0.0

RIMSEval v2.0.0.dev7

Major changes:

• Better error handling when calibration json file cannot be read
• Better instructions for macos installations in documentation

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #34
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #35
• DOCS: Add instructions remove arguments from macOS app by @trappitsch in #36
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #37
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #38
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #39
• Run nox with new github action by @trappitsch in #41
• Add a more reasonable error on json cal loading error by @trappitsch in #40
• 2.0.0.dev6 -> 2.0.0.dev7 by @trappitsch in #42

Full Changelog: v2.0.0.dev6...v2.0.0.dev7

RIMSEval v2.0.0.dev6

Major changes

• Allow user to set normalization isotopes for delta values using iniabu>=1.1.1
• Excel workup file creator

Minor improvements

• Better sorting of integrals

What's Changed

• Update pre-commit configuration by @trappitsch in #28
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #29
• Allow user to select the major isotope for delta values by @trappitsch in #30
• Improve integral sorting by @trappitsch in #31
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #32
• Excel workup writer by @trappitsch in #33

New Contributors

• @pre-commit-ci made their first contribution in #29

Full Changelog: v2.0.0.dev5...v2.0.0.dev6

RIMSEval v2.0.0.dev5

• Added a GUI to plot the integrals per package if a dataset was split up into packages (to help with detecting bursts)
• Added a timestamp property to the CRDFileProcessor that gives the user a datetime.datetime instance of the recording time of the spectrum

What's Changed

• Add timestamp property to CRDFileProcessor by @trappitsch in #25
• Add GUI for plotting integrals per package by @trappitsch in #26
• bump v2.0.0.dev4 -> 2.0.0.dev5 by @trappitsch in #27

Full Changelog: v2.0.0.dev4...v2.0.0.dev5

RIMSEval v2.0.0.dev4

Add a sort_integrals() function to the CRDFileProcessor that sorts integral definitions by mass in ascending order.

What's Changed

• Update PyPi authentication to use API Token by @trappitsch in #22
• Add method to sort integrals by @trappitsch in #23
• Bump version to 2.0.0.dev4 by @trappitsch in #24

Full Changelog: v2.0.0.dev3...v2.0.0.dev4

RIMSEval v2.0.0.dev3

• Fixed a bug that changed the start time of CRD spectra that do not contain valid bin ranges. This made LIONEval produced CRD files move around in time.
• Add capability to calculate delta values for integrals with respect to the major isotope and assuming that the NIST values are the correct ones. This expects the peak names to be compatible with iniabu.

What's Changed

• BF: Create tof data from arrival bins when bin ranges in header wrong by @trappitsch in #19
• Add functionality to calculate delta values by @trappitsch in #20
• bump version 2.0.0.dev2 -> 2.0.0.dev3 by @trappitsch in #21

Full Changelog: v2.0.0.dev2...v2.0.0.dev3

RIMSEval v2.0.0.dev2

• Multi processor can now load additional and close selected files.
• Add special plots for histograms in guis.

What's Changed

• Update docs / Program description by @trappitsch in #13
• Add GUIs for histograms (special functions) by @trappitsch in #14
• Refractor plot functions by @trappitsch in #15
• Update issue templates by @trappitsch in #16
• Implement Add/Remove Files for Multiprocessor by @trappitsch in #17
• bump version v2.0.0.dev1 -> v2.0.0.dev2 by @trappitsch in #18

Full Changelog: v2.0.0.dev1...v2.0.0.dev2