- read_opus handles "%Y/%m/%d" date format
- show_versions utility now work with user installation only.
read_omnic(): now collects and store in meta:collection_length,laser_frequency, andoptical_velocity.
- Issue #462, correct load and dump of multicoordinates in scp format.
- MCRALS: handling of
nonnegSpec=[]orNone. - apodization: recognition of interferogram.
read_srs(): add mask when NAN values are present.- Issues #468, Conda install problems.
- MCRALS:
logsattribute now replaced bylog.
- Documentation improvement.
- MCRALS: add spectra unimodality constraint on MCRALS,
unimodModandunimodTolnow deprecated. - PCA: add
plotmerit()method in PCA. - Readers: add Surface Optics Corp. reader.
- SIMPLISMA:
verboseparameter now deprecated.
- Compatibility with pint=0.19.
- Increase compatibility with Google Colaboratory (COLAB).
- Enable custom widget in COLAB in orter to make its configuration easier.
- Check update regularly and notify only every 3 days.
- Individual test data files can be automatically downloaded from the Github
spectrochempy_datarepository is not present in the defaultpreferences.datadir. Installing the conda packagespectrochempy_datais still possible but not necessary.
stack()method now generates a new dim, even if a dim of size one in present.
- "force_stack" keyword in
concatenate()now deprecated.
- Issue #417
- Transmittance and absorbance units now correctly handled.
- Requires pint >= 0.18
- Compatibility with Python 3.10:
- Spectrochempy is tested with 3.10, 3.9 version of python, and on Windows and linux platform. Older versions > 3.6 of python or different platforms may still work, but with no guaranty.
- Transmittance and absorbance units now correctly handled.
- Save dialog selection.
- Remove the dependency to
nmrglue. - Improve
pipinstallation (see Issue #402) - Make
widgetas the default backend for matplotlib plots. - Add
BaselineCorrector()widget. - Add
download_nist_ir()to download IR spectra from NIST/webbook. - Allow extracting background interferogram or spectrum in
read_srs(). - Allow extracting sample and background interferograms in
read_spa().
- Fix bug in
read_srs. - Fix gettingstarted/overview.py after IRIS refactoring.
- Add a log file (rotating).
- TQDM progress bar
- Fix #360 : write a dataset with a specified filename do not open a dialog except if the file already exists and if confirm=True is set.
readandread_dirnow ignore non readable files.read_labspecnow ignore non-labspec .txt files.- Fix #296 : IRIS and quadprog version.
- Fix #375 : plotting issues.
- Added a
show_versionsmethod in the API. - Improved bug reports and pull request templates. Requests for help are now made in github discussions.
- Docs API reference has been hopefully improved.
- Package refactoring which may break previous behaviour. This is why we updated the minor version number from 0.2 to 0.3.
- GRAMS/Thermo Galactic .spc file reader.
- Fitting models updated and tested.
- Bug in check_updates preventing working without connection.
- Workflow/Codeclimate issues
- QT save_dialog.
- Plot_multiple bug.
- Indexing or slicing a NDArray with quantities is now possible.
- MatPlotLib Axes are subclassed in order to accept quantities for method arguments.
- NDArray constructor now accept a homogeneous list of quantities as data input. Units are set accordingly.
- Qt Dialogs. This is related to issue #198, as tk dialogs can be replaced by Qt when working with a terminal.
- Custom exceptions.
- Qt Dialogs. This is related to issue #198, as tk dialogs can be replaced by Qt when working with a terminal.
- Doc display problems.
- pip installation now possible
- Some code revision
- NNMF revision
- Documentation improvement
- Issue #310
- The order of multicoordinates for a single dimension
- Integrate methods to avoid code-climate warnings (duplicate code)
- Documentation for the integrate methods
- skipping test_sh under windows
- OPUS file reader: add filenames as labels.
- OMNIC file reader: Documented more .spa header keys.
- Compatibility with matplotlib 3.5 (issue #316).
- Datasets were not properly centered in PCA analysis.
- Comparing dataset with only labels coordinates was failing.
- Issue #322: mean and other API reduce methods were sometimes failing.
- IRIS: Added 1D datasets.
- IRIS: Added kernel function for diffusion .
- EFA: Added indication of progress.
- Cantera: Added differential evolution algorithm in cantera utilities.
- Cantera: Added PFR object in cantera utilities.
- DOC: Added list of papers citing spectrochempy.
- Github action workflows to test, build and publish conda package and docs in replacement of Travis CI.
- Use CodeClimate to show Coverage info
- IRIS example after modification of readers.
- IRIS: automatic search of the L-curve corner.
- MCR-ALS returns the 'soft' concentration matrix.
- Document building configuration after update of external packages.
- DOC: several broken links.
- Baseline correction default changed.
- Compatibility with newest change in Colab
- Added a baseline correction method:
basc. - Baseline ranges can be stored in meta.regions['baseline'] - basc will recognize them.
- Comparison of dataset when containing metadata in testing functions.
- Project.
- Bug in the
tofunction.
- A default coordinate can now be selected for multiple coordinates dimensions.
- Alignment along several dimensions (issue #248)
- to() and ito() methods to work correctly (issue #255)
- Baseline correction works on all dimensions
- Solved the problem that reading of experimental datasets was too slow in v.0.2.12.
- LinearCoord operations now working.
- Baseline default now "sequential" as expected. WARNING: It was wrongly set to "mutivariate" in previous releases, so you should expect some difference with processing you may have done before.
- Comparison of coordinates now correct for mathematical operations.
- Alignment methods now working (except for multidimensional alignment).
- Plot2D now works when more than one coord in 'y' axis (#238).
- Spectrochempy_data location has been corrected (#239).
- All data for tests and examples are now external.
They are now located in a separate conda package:
spectrochempy_data. - Installation in Colab with Examples is now supported.
- Read_quadera() and examples now based on a correct asc file
- Hotfix regarding display of NMR x scale
- Added write_csv() dir 1D datasets
- Added read_quadera() for Pfeiffer Vacuum's QUADERA® MS files
- Added test for trapz(), simps(), readquadera()
- Improved displaying of Interferograms
- Problem with trapz(), simps()
- interferogram x scaling
- Test and data for read_carroucell(), read_srs(), read_dso()
- Added NMR processing of 2D spectra.
- Added FTIR interferogram processing.
- Problem with read_carroucell(), read_srs(), read_dso()
- Colaboratory compatibility
- Improved check updates
- Check for new version on anaconda cloud spectrocat channel.
- 1D NMR processing with the addition of several new methods.
- Improved handling of Linear coordinates.
- Adding quantity to datasets with different scaling (#199).
- Math now operates on linear coordinates.
- Compatibility with python 3.6
- Docker image building.
- Instructions to use it added in the documentation.
- Cantera installation optional.
- Use of pyqt for matplotlib optional.
- Added fonts in order to solve missing fonts problems on Linux and windows.
- Documentation largely revisited and hopefully improved. Still some work to be done.
- NDMath (mathematical and dataset creation routines) module revisited. Still some work to be done.
- Changed CoordRange behavior.
- Problem with importing the API.
- Dim handling in processing functions.
- Copyright update.
- Requirements and env yml files updated.
- Use of the coordinates in math operation improved.
- Added ROI and Offset properties to NDArrays.
- Readers / Writers revisited.
- Bruker TOPSPIN reader.
- Added LabSpec reader for .txt exported files.
- Simplified the format of scp file - now zipped JSON files.
- Rewriting json serialiser.
- Add function pathclean to the API.
- Add some array creation function to NDMath.
- Refactoring plotting preference system.
- Baseline correction now accepts single value for ranges.
- Add a waterfall plot.
- Refactoring plot2D and 1D methods.
- Added Simpson'rule integration.
- Addition of multiple coordinates to a dimension works better.
- Added Linear coordinates (EXPERIMENTAL).
- Test for NDDataset dtype change at initialization.
- Added subdir of txt files in ramandata.
- Comparison of datasets improved in testing.py.
- Comparison of datasets and projects.
- Dtype parameter was not taken into account during initialization of NDArrays.
- Math function behavior for coords.
- Color normalization on the full range for colorscale.
- Configuration settings in the main application.
- Compatibility read_zip with py3.7.
- NDpanel temporary removed from the master.
- 2D IRIS.
- Trapz integration to return NDDataset.
- Suppressed a forgotten sleep statement that was slowing down the SpectroChemPy initialization.
- Error in SIMPLISMA (changed affectations such as C.data[...] = something by C[...] = something.
- Cleaning mplstyle about non-style parameters and corrected makestyle.
- Argument of set_xscale.
- Use read_topspin instead of the deprecated function read_bruker_nmr.
- Some issues with interactive baseline.
- Baseline and fitting tutorials.
- Removed dependency of isotopes.py to pandas.
- Initial development versions.