Merge pull request #16 from FAIRmat-NFDI/cicd_test_make_raman_test

Finally all requirements and functionalities are met.

.gitignore

@@ -199,7 +199,7 @@ cython_debug/
 .pyenv
 *.pyc
 *.txt
-!tests/data-multi/.txt
+!tests/data/witec/*.txt
 !examples/witec/txt/*.txt
 !requirements.txt
 !dev-requirements.txt

MANIFEST.in

@@ -1,4 +1,4 @@
 prune *
 exclude *
-recursive-include src/pynxtools_raman *.py
+recursive-include src/pynxtools_raman *.py *.json
 include pyproject.toml README.md dev-requirements.txt

examples/database/rod/README.md

@@ -0,0 +1,58 @@
+## WITEC example Raman Multiformat Reader
+This is an example file to convert a .rod file from the [Raman Open Databse](https://solsa.crystallography.net/rod/) to a NeXus file.
+
+## How to use
+- 1. Go into the root folder of this repository (default "pynxtools-raman")
+- 2. Copy and paste:
+    ```
+    dataconverter examples/database/rod/rod_file_1000679.rod src/pynxtools_raman/config/config_file_rod.json --reader raman --nxdl NXraman --output examples/database/rod/rod_example_neuxs.nxs
+    ```
+- 3. Inspect the created NeXus file. Some warnings may be present.
+
+## Yet unassigned fields / ToDo-List:
+
+### Publication Data
+{'_publ_author_name': ["'Kanzaki, M.'", "'Xue, X.'", "'Amalberti, J.'", "'Zhang, Q.'"],
+'_publ_section_title': 'Raman and NMR spectroscopic characterization of high-pressure K-cymrite  (KAlSi3O8 H2O) and its anhydrous form (kokchetavite) : K-cymrite',
+'_journal_name_full': "'Journal of Mineralogical and Petrological Sciences'",
+'_journal_page_first': '114',
+'_journal_page_last': '119',
+'_journal_paper_doi': '10.2465/jmps.111020i',
+'_journal_volume': '114',
+'_journal_year': '2012',
+
+### ROD data
+'_rod_data_source.file': 'k-cymrite.rod',
+'_rod_data_source.block': '/var/www/html/rod/tmp/uploads/1571122279.3252-A619ABAF81C5BA8B.rod',
+'_rod_database.code': '1000679',
+
+
+
+### RAMAN data
+'_raman_measurement_device.configuration': 'simple', # other options triple, other ? Does not make snse trippme monochromator, filter?
+'_raman_measurement_device.resolution': '1',        # given in 1/cm. But no field in NXoptical_spec
+'_raman_measurement_device.microscope_system': 'dispersive',    # dispersive FTIR or other
+'_raman_determination.method': 'experimental', # can not yet be described in NeXus
+'_raman_measurement.range_min': '50.000', # not yet in NeXus
+'_raman_measurement.range_max': '1400.643', # Not yet in NeXus
+'_raman_measurement_device_calibration.standard': 'other', # description of device calibration
+'_raman_measurement_device_calibration.standard_details': 'Plasma lines are used.',
+
+'_raman_measurement_device.direction_polarization': 'unoriented', # does not make really sense. Only specific entries could be used in NeXus
+'_raman_measurement_device.location': "'Institute for Planetary Materials, Okayama University'",
+
+### SAMPLE
+'_cod_original_formula_sum': "'O9 Si3 Al K H2'",
+But there is also: (#BUT)
+'_raman_measurement.environment_details': 'The sample was measured in air.', #BUT '_raman_measurement.environment': 'Air', was included!
+'_chemical_formula_sum': "'Al H2 K O9 Si3'", #BUT '_chemical_formula_structural': "'NaAlSi3O8 H2O'",
+'_chemical_name_mineral': 'K-cymrite', # BUT'_chemical_name_systematic': "'hydrous sodium alumino-silicate'",
+'_chemical_compound_source': "'synthesized at 5 GPa and 800 C'",
+
+'_[local]_chemical_compound_color': 'white', should go to 
+
+### NXfit?
+'_raman_measurement.background_subtraction': 'no',
+'_raman_measurement.background_subtraction_details': 'No background subtraction method was applied.',
+'_raman_measurement.baseline_correction': 'no',
+'_raman_measurement.baseline_correction_details': 'No baseline correction method was applied.',