From 66d24f37f40e07e14991db9d9c9aa85a01102dd3 Mon Sep 17 00:00:00 2001 From: Julia Schumann <32182254+schumannj@users.noreply.github.com> Date: Wed, 29 May 2024 14:49:38 +0000 Subject: [PATCH] fix ir schema --- normalized_ir.archive.json | 2336 +++++++++++++++++ normalized_nrvs.archive.json | 8 +- .../schema_packages/mypackage.py | 5 +- tests/data/ir_test.archive.yaml | 2 +- 4 files changed, 2344 insertions(+), 7 deletions(-) create mode 100644 normalized_ir.archive.json diff --git a/normalized_ir.archive.json b/normalized_ir.archive.json new file mode 100644 index 0000000..1952884 --- /dev/null +++ b/normalized_ir.archive.json @@ -0,0 +1,2336 @@ +{ + "data": { + "m_def": "nomad_unisyscat.schema_packages.mypackage.IRSpectroscopy", + "name": "ir test", + "datetime": "2024-05-29T14:48:48.377834+00:00", + "data_file": "ReRH_Nia-C_H_IR_exp.dat", + "results": [ + { + "intensity": [ + 0.0, + 0.0002274998, + 0.0001417585, + 0.0, + 0.0, + 0.0002771243, + 0.0006936565, + 0.00089035, + 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"2024-05-29T13:52:14.690498+00:00", + "datetime": "2024-05-29T14:47:35.680156+00:00", "measurement_data_file": "ReRH_Nia-C_H_NRVS_exp.dat", "results": [ { @@ -2360,9 +2360,9 @@ "entry_type": "NRVSpectroscopy", "mainfile": "/workspaces/nomad-unisyscat-plugin/tests/data/nrvs_test.archive.yaml", "text_search_contents": [ + "ReRH_Nia-C_H_NRVS_exp.dat", "NRVS", - "nrvs test", - "ReRH_Nia-C_H_NRVS_exp.dat" + "nrvs test" ], "n_quantities": 22, "quantities": [ @@ -2527,7 +2527,7 @@ "id": "data.datetime#nomad_unisyscat.schema_packages.mypackage.NRVSpectroscopy", "definition": "nomad.datamodel.metainfo.basesections.Activity.datetime", "path_archive": "data.datetime", - "datetime_value": "2024-05-29T13:52:14.690498+00:00" + "datetime_value": "2024-05-29T14:47:35.680156+00:00" } ] }, diff --git a/src/nomad_unisyscat/schema_packages/mypackage.py b/src/nomad_unisyscat/schema_packages/mypackage.py index 7f87855..aa2374b 100644 --- a/src/nomad_unisyscat/schema_packages/mypackage.py +++ b/src/nomad_unisyscat/schema_packages/mypackage.py @@ -116,7 +116,7 @@ def normalize(self, archive, logger): self.figures = [] - fig = px.line(x=self.results.wavenumber, y=self.results.intensity) + fig = px.line(x=data['wavenumber, cm-1'], y=data['57Fe PVDOS']) fig.update_xaxes(title_text=col_names[0]) fig.update_yaxes(title_text=col_names[1]) self.figures.append(PlotlyFigure(label='NRVS', figure=fig.to_plotly_json())) @@ -197,6 +197,7 @@ def normalize(self, archive, logger): col_names = ['wavenumber, cm-1', 'Absorbance'] data = pd.read_csv(f.name, header=None, names=col_names) + result = IRResult() result.wavenumber = data['wavenumber, cm-1'] result.intensity = data['Absorbance'] @@ -206,7 +207,7 @@ def normalize(self, archive, logger): self.figures = [] - fig = px.line(x=data['wavenumber, cm-1'], y=data['57Fe PVDOS']) + fig = px.line(x=data['wavenumber, cm-1'], y=data['Absorbance']) fig.update_xaxes(title_text=col_names[0]) fig.update_yaxes(title_text=col_names[1]) self.figures.append(PlotlyFigure(label='IR', figure=fig.to_plotly_json())) diff --git a/tests/data/ir_test.archive.yaml b/tests/data/ir_test.archive.yaml index cbe87fc..124b331 100644 --- a/tests/data/ir_test.archive.yaml +++ b/tests/data/ir_test.archive.yaml @@ -1,3 +1,3 @@ data: m_def: nomad_unisyscat.schema_packages.mypackage.IRSpectroscopy - measurement_data_file: ReRH_Nia-C_H_IR_exp.dat + data_file: ReRH_Nia-C_H_IR_exp.dat