From 304cbe312895b4f93316e92b7cbfb46d1e2ca4e2 Mon Sep 17 00:00:00 2001 From: Pepe Marquez Date: Tue, 28 Jun 2022 11:53:12 +0200 Subject: [PATCH 001/139] Adding Nexus Parser ELN base section --- nomad/datamodel/metainfo/eln/__init__.py | 35 +++++++++++++++++++++++- 1 file changed, 34 insertions(+), 1 deletion(-) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index e5f7c56b6..f5d8f4550 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -19,7 +19,7 @@ from nomad import utils from nomad.datamodel.data import EntryData, ArchiveSection from nomad.datamodel.results import ELN, Results, Material -from nomad.metainfo import Package, Quantity, Datetime +from nomad.metainfo import Package, Quantity, Datetime, MEnum m_package = Package(name='material_library') @@ -186,4 +186,37 @@ class Measurement(ElnActivityBaseSecton): pass +class NexusParser(ArchiveSection): + + reader = Quantity( + type=MEnum(['reader_list']), + description='The reader needed to run the Nexus converter.', + a_eln=dict(component='AutocompleteEditQuantity')) + + nxdl = Quantity( + type=MEnum(['nxdl_list']), + description='The nxdl needed for running the Nexus converter.', + a_eln=dict(component='AutocompleteEditQuantity')) + + input_files = Quantity( + type=str, + shape=['*'], + description='Input files needed to run the nexus converter.', + a_eln=dict(component='FileEditQuantity'), + a_browser=dict(adaptor='RawFileAdaptor')) + +# TODO all the nexus converter in the nromlize function and drop the .nxs file + + def normalize(self, archive, logger): + super(NexusParser, self).normalize(archive, logger) + + if isinstance(self, EntryData): + if archive.data == self and self.name: + archive.metadata.entry_name = self.name + EntryData.normalize(self, archive, logger) + + if logger is None: + logger = utils.get_logger(__name__) + + m_package.__init_metainfo__() -- GitLab From 03b4a6e59196fcce5e310463bcaf9a46f327966d Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Wed, 29 Jun 2022 19:43:45 +0200 Subject: [PATCH 002/139] Added a wip saving missing Nexus fields in an ELN neutral YAML format --- nomad/datamodel/metainfo/eln/__init__.py | 77 +++++++++++++++++++++--- 1 file changed, 67 insertions(+), 10 deletions(-) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index f5d8f4550..f4d754044 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -19,7 +19,10 @@ from nomad import utils from nomad.datamodel.data import EntryData, ArchiveSection from nomad.datamodel.results import ELN, Results, Material -from nomad.metainfo import Package, Quantity, Datetime, MEnum +from nomad.metainfo import Package, Quantity, Datetime, MEnum, SubSection +from nomad.metainfo.metainfo import MSubSectionList +import numpy as np +from pint import Quantity as pintQ m_package = Package(name='material_library') @@ -187,17 +190,24 @@ class Measurement(ElnActivityBaseSecton): class NexusParser(ArchiveSection): + from nexusparser.tools.dataconverter.convert import get_names_of_all_readers + from nexusparser.tools.nexus import get_app_defs_names reader = Quantity( - type=MEnum(['reader_list']), + type=MEnum(get_names_of_all_readers()), description='The reader needed to run the Nexus converter.', a_eln=dict(component='AutocompleteEditQuantity')) nxdl = Quantity( - type=MEnum(['nxdl_list']), + type=MEnum(get_app_defs_names()), description='The nxdl needed for running the Nexus converter.', a_eln=dict(component='AutocompleteEditQuantity')) + process_time = Quantity( + type=np.dtype(np.float64), unit='seconds', + description='The temperature set in the substrate heater', + a_eln=dict(component='NumberEditQuantity')) + input_files = Quantity( type=str, shape=['*'], @@ -205,18 +215,65 @@ class NexusParser(ArchiveSection): a_eln=dict(component='FileEditQuantity'), a_browser=dict(adaptor='RawFileAdaptor')) + output = Quantity( + type=str, + description='Output Nexus filename to save all the data. Default: output.nxs', + a_eln=dict(component='StringEditQuantity'), + default="output.nxs") + # TODO all the nexus converter in the nromlize function and drop the .nxs file def normalize(self, archive, logger): super(NexusParser, self).normalize(archive, logger) - if isinstance(self, EntryData): - if archive.data == self and self.name: - archive.metadata.entry_name = self.name - EntryData.normalize(self, archive, logger) - - if logger is None: - logger = utils.get_logger(__name__) + import yaml + eln_data_dict = {} + + # TODO: Shit code. Replace all of this with proper metainfo functions + def fill_dict_with_units(archive, archive_name): + data_dict = {} + + for item in archive.m_traverse(): + prop_def = item[1] + name = prop_def.name + if isinstance(prop_def, Quantity): + if archive_name in str(prop_def): + classinfo = str(prop_def).split(f"{archive_name}.")[1].split(":")[0] + else: + temp_archive = str(archive).split("(")[0] + classinfo = str(prop_def).split(f"{temp_archive}.")[1].split(":")[0] + + if "." in classinfo: + # TODO: m_traverse should not list subsection quantities before it lists the sections. + # Its a quantity from a subsection - skip over this + continue + else: + if name in ("reader", "nxdl", "input_files", "output"): + # We don't want to store dataconverter related fields + continue + quantity_object = getattr(item[0], name) + if isinstance(quantity_object, pintQ): + data_dict[name] = quantity_object.magnitude.item() + data_dict[name + "_units"] = str(quantity_object.units) + else: + data_dict[name] = quantity_object + elif isinstance(prop_def, SubSection): + subsection_name = name + subsection = getattr(item[0], subsection_name) + if item[2] != -1: + subsection_name = subsection_name + "_" + str(item[2]) + subsection = subsection[item[2]] + data_dict[subsection_name] = fill_dict_with_units(subsection, archive_name) + return data_dict + + archive_name = "NexusParser" + eln_data_dict = fill_dict_with_units(archive.data, archive_name) + + with archive.m_context.raw_file("eln_data.yaml", 'w') as eln_file: + yaml.dump(eln_data_dict, eln_file) + + # if logger is None: + # logger = utils.get_logger(__name__) m_package.__init_metainfo__() -- GitLab From 8bb26e59ee00e1927819b2e440f9b05282e4cab2 Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Thu, 30 Jun 2022 10:17:58 +0200 Subject: [PATCH 003/139] Added more suitable formatting for units --- nomad/datamodel/metainfo/eln/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index f4d754044..b647b0416 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -254,7 +254,7 @@ class NexusParser(ArchiveSection): quantity_object = getattr(item[0], name) if isinstance(quantity_object, pintQ): data_dict[name] = quantity_object.magnitude.item() - data_dict[name + "_units"] = str(quantity_object.units) + data_dict[name + "_units"] = str(format(quantity_object.units, '~')) else: data_dict[name] = quantity_object elif isinstance(prop_def, SubSection): -- GitLab From efd9b2dd1c26618744a4caa92068e7e2a5bbef12 Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Thu, 30 Jun 2022 14:28:14 +0200 Subject: [PATCH 004/139] Updated nexusparser submodule commit --- dependencies/parsers/nexus | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dependencies/parsers/nexus b/dependencies/parsers/nexus index a866117f5..9f3adbf61 160000 --- a/dependencies/parsers/nexus +++ b/dependencies/parsers/nexus @@ -1 +1 @@ -Subproject commit a866117f5bc61558dba734ee9c91aaf5ddf94522 +Subproject commit 9f3adbf61595407ab79e0d6474c4bd13c6f7cc70 -- GitLab From 0380e4544d914e53bc2b5f9659e87142fbff34cc Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Thu, 30 Jun 2022 16:41:06 +0200 Subject: [PATCH 005/139] Quick fix for another ELN example --- nomad/datamodel/metainfo/eln/__init__.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index b647b0416..7e837b4bd 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -219,6 +219,7 @@ class NexusParser(ArchiveSection): type=str, description='Output Nexus filename to save all the data. Default: output.nxs', a_eln=dict(component='StringEditQuantity'), + a_browser=dict(adaptor='RawFileAdaptor'), default="output.nxs") # TODO all the nexus converter in the nromlize function and drop the .nxs file @@ -241,6 +242,8 @@ class NexusParser(ArchiveSection): classinfo = str(prop_def).split(f"{archive_name}.")[1].split(":")[0] else: temp_archive = str(archive).split("(")[0] + if ':' in temp_archive: + temp_archive = temp_archive.split(":")[1] classinfo = str(prop_def).split(f"{temp_archive}.")[1].split(":")[0] if "." in classinfo: -- GitLab From 350b34e805f6e6d809c7dabe66ea1b57de92dd0a Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Fri, 1 Jul 2022 13:38:14 +0200 Subject: [PATCH 006/139] Added the converter to be called on NexusELN save --- nomad/datamodel/metainfo/eln/__init__.py | 74 +++++------------------- 1 file changed, 15 insertions(+), 59 deletions(-) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index 7e837b4bd..0fc10c85d 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -16,6 +16,7 @@ # limitations under the License. # +import os from nomad import utils from nomad.datamodel.data import EntryData, ArchiveSection from nomad.datamodel.results import ELN, Results, Material @@ -24,6 +25,9 @@ from nomad.metainfo.metainfo import MSubSectionList import numpy as np from pint import Quantity as pintQ +from nexusparser.tools.dataconverter.convert import get_names_of_all_readers, convert +from nexusparser.tools.nexus import get_app_defs_names + m_package = Package(name='material_library') @@ -190,8 +194,6 @@ class Measurement(ElnActivityBaseSecton): class NexusParser(ArchiveSection): - from nexusparser.tools.dataconverter.convert import get_names_of_all_readers - from nexusparser.tools.nexus import get_app_defs_names reader = Quantity( type=MEnum(get_names_of_all_readers()), @@ -203,11 +205,6 @@ class NexusParser(ArchiveSection): description='The nxdl needed for running the Nexus converter.', a_eln=dict(component='AutocompleteEditQuantity')) - process_time = Quantity( - type=np.dtype(np.float64), unit='seconds', - description='The temperature set in the substrate heater', - a_eln=dict(component='NumberEditQuantity')) - input_files = Quantity( type=str, shape=['*'], @@ -222,61 +219,20 @@ class NexusParser(ArchiveSection): a_browser=dict(adaptor='RawFileAdaptor'), default="output.nxs") -# TODO all the nexus converter in the nromlize function and drop the .nxs file - def normalize(self, archive, logger): super(NexusParser, self).normalize(archive, logger) - import yaml - eln_data_dict = {} - - # TODO: Shit code. Replace all of this with proper metainfo functions - def fill_dict_with_units(archive, archive_name): - data_dict = {} - - for item in archive.m_traverse(): - prop_def = item[1] - name = prop_def.name - if isinstance(prop_def, Quantity): - if archive_name in str(prop_def): - classinfo = str(prop_def).split(f"{archive_name}.")[1].split(":")[0] - else: - temp_archive = str(archive).split("(")[0] - if ':' in temp_archive: - temp_archive = temp_archive.split(":")[1] - classinfo = str(prop_def).split(f"{temp_archive}.")[1].split(":")[0] - - if "." in classinfo: - # TODO: m_traverse should not list subsection quantities before it lists the sections. - # Its a quantity from a subsection - skip over this - continue - else: - if name in ("reader", "nxdl", "input_files", "output"): - # We don't want to store dataconverter related fields - continue - quantity_object = getattr(item[0], name) - if isinstance(quantity_object, pintQ): - data_dict[name] = quantity_object.magnitude.item() - data_dict[name + "_units"] = str(format(quantity_object.units, '~')) - else: - data_dict[name] = quantity_object - elif isinstance(prop_def, SubSection): - subsection_name = name - subsection = getattr(item[0], subsection_name) - if item[2] != -1: - subsection_name = subsection_name + "_" + str(item[2]) - subsection = subsection[item[2]] - data_dict[subsection_name] = fill_dict_with_units(subsection, archive_name) - return data_dict - - archive_name = "NexusParser" - eln_data_dict = fill_dict_with_units(archive.data, archive_name) - - with archive.m_context.raw_file("eln_data.yaml", 'w') as eln_file: - yaml.dump(eln_data_dict, eln_file) - - # if logger is None: - # logger = utils.get_logger(__name__) + raw_dir = archive.m_context.upload_files._raw_dir + + converter_params = {"reader": archive.data.reader, + "nxdl": archive.data.nxdl.strip(".nxdl"), + "input_file": [str(raw_dir.join_file(file)) + for file in archive.data.input_files], + "output": str(raw_dir.join_file(archive.data.output))} + convert(**converter_params) + + if logger is None: + logger = utils.get_logger(__name__) m_package.__init_metainfo__() -- GitLab From 8db619e21b5ed3fcf37c086a5053a52da51d80b3 Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Fri, 1 Jul 2022 15:50:27 +0200 Subject: [PATCH 007/139] Added save to YAML function for the NexusBaseELN --- dependencies/parsers/nexus | 2 +- nomad/datamodel/metainfo/eln/__init__.py | 14 ++++++++++++++ 2 files changed, 15 insertions(+), 1 deletion(-) diff --git a/dependencies/parsers/nexus b/dependencies/parsers/nexus index 9f3adbf61..662999bd4 160000 --- a/dependencies/parsers/nexus +++ b/dependencies/parsers/nexus @@ -1 +1 @@ -Subproject commit 9f3adbf61595407ab79e0d6474c4bd13c6f7cc70 +Subproject commit 662999bd48f6a6a784f2a0e67df4f9e6b765a8c2 diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index 0fc10c85d..7fb0142fc 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -17,6 +17,7 @@ # import os +import yaml from nomad import utils from nomad.datamodel.data import EntryData, ArchiveSection from nomad.datamodel.results import ELN, Results, Material @@ -224,6 +225,19 @@ class NexusParser(ArchiveSection): raw_dir = archive.m_context.upload_files._raw_dir + def transform(quantity_def, section, value, path): + if quantity_def.unit: + return dict(value=value, unit=str(format(quantity_def.unit, '~'))) + return value + + def exclude(quantity_def, section): + return quantity_def.name in ("reader", "input_files", "output", "nxdl") + + eln_dict = archive.m_to_dict(transform=transform, exclude=exclude) + del eln_dict["data"]["m_def"] + with archive.m_context.raw_file("eln_data.yaml", 'w') as eln_file: + yaml.dump(eln_dict["data"], eln_file) + converter_params = {"reader": archive.data.reader, "nxdl": archive.data.nxdl.strip(".nxdl"), "input_file": [str(raw_dir.join_file(file)) -- GitLab From d5f99001355536f7d356f94394aac3d1b9c10bf4 Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Mon, 4 Jul 2022 19:34:44 +0200 Subject: [PATCH 008/139] Fixed unicode not being nicely outputted in YAML --- nomad/datamodel/metainfo/eln/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index 7fb0142fc..8122dffa4 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -236,7 +236,7 @@ class NexusParser(ArchiveSection): eln_dict = archive.m_to_dict(transform=transform, exclude=exclude) del eln_dict["data"]["m_def"] with archive.m_context.raw_file("eln_data.yaml", 'w') as eln_file: - yaml.dump(eln_dict["data"], eln_file) + yaml.dump(eln_dict["data"], eln_file, allow_unicode=True) converter_params = {"reader": archive.data.reader, "nxdl": archive.data.nxdl.strip(".nxdl"), -- GitLab From a7e085546a28d3a26060431d99e5988442950178 Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Wed, 6 Jul 2022 10:11:06 +0200 Subject: [PATCH 009/139] Fix to auto add eln_data.yaml to convert --- nomad/datamodel/metainfo/eln/__init__.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/nomad/datamodel/metainfo/eln/__init__.py b/nomad/datamodel/metainfo/eln/__init__.py index 8122dffa4..6177f2bef 100644 --- a/nomad/datamodel/metainfo/eln/__init__.py +++ b/nomad/datamodel/metainfo/eln/__init__.py @@ -238,6 +238,12 @@ class NexusParser(ArchiveSection): with archive.m_context.raw_file("eln_data.yaml", 'w') as eln_file: yaml.dump(eln_dict["data"], eln_file, allow_unicode=True) + if archive.data.input_files is None: + archive.data.input_files = [] + + if "eln_data.yaml" not in archive.data.input_files: + archive.data.input_files.append("eln_data.yaml") + converter_params = {"reader": archive.data.reader, "nxdl": archive.data.nxdl.strip(".nxdl"), "input_file": [str(raw_dir.join_file(file)) -- GitLab From 594a99bacdd2037129ef81e4195e8249a0df1901 Mon Sep 17 00:00:00 2001 From: Sherjeel Shabih Date: Wed, 6 Jul 2022 10:14:52 +0200 Subject: [PATCH 010/139] Updated nexusparser submodule --- dependencies/parsers/nexus | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dependencies/parsers/nexus b/dependencies/parsers/nexus index 662999bd4..f945203f1 160000 --- a/dependencies/parsers/nexus +++ b/dependencies/parsers/nexus @@ -1 +1 @@ -Subproject commit 662999bd48f6a6a784f2a0e67df4f9e6b765a8c2 +Subproject commit f945203f1ab0c9da671b36903d10a1020c3e07af -- GitLab From 9c1e60b628d4250754b81feb29734730b8d86cfa Mon Sep 17 00:00:00 2001 From: domna Date: Wed, 6 Jul 2022 10:42:54 +0200 Subject: [PATCH 011/139] Adds mpes and ellips examples --- .../Ellipsometry workflow example.ipynb | 10618 ++++++++++++++++ examples/data/ellips/Si_Aspnes.mat | 267 + examples/data/ellips/ellips.data.archive.json | 84 + .../data/ellips/ellips.scheme.archive.yml | 282 + examples/data/ellips/eln_data.yaml | 71 + examples/data/ellips/test-data.dat | 9795 ++++++++++++++ examples/data/ellips/test.yaml | 91 + examples/data/generate_example_uploads.sh | 4 + examples/data/mpes/E1 Convert to NeXus.ipynb | 153 + examples/data/mpes/E2 Binning of WSe2.ipynb | 721 ++ examples/data/mpes/E3 pyARPES analysis.ipynb | 244 + examples/data/mpes/INSTALL.md | 49 + examples/data/mpes/README.md | 42 + examples/data/mpes/config_file.json | 235 + examples/data/mpes/mpes.archive.json | 75 + examples/data/mpes/mpes.scheme.archive.yml | 246 + 16 files changed, 22977 insertions(+) create mode 100644 examples/data/ellips/Ellipsometry workflow example.ipynb create mode 100644 examples/data/ellips/Si_Aspnes.mat create mode 100644 examples/data/ellips/ellips.data.archive.json create mode 100644 examples/data/ellips/ellips.scheme.archive.yml create mode 100644 examples/data/ellips/eln_data.yaml create mode 100644 examples/data/ellips/test-data.dat create mode 100644 examples/data/ellips/test.yaml create mode 100644 examples/data/mpes/E1 Convert to NeXus.ipynb create mode 100644 examples/data/mpes/E2 Binning of WSe2.ipynb create mode 100644 examples/data/mpes/E3 pyARPES analysis.ipynb create mode 100644 examples/data/mpes/INSTALL.md create mode 100644 examples/data/mpes/README.md create mode 100755 examples/data/mpes/config_file.json create mode 100644 examples/data/mpes/mpes.archive.json create mode 100644 examples/data/mpes/mpes.scheme.archive.yml diff --git a/examples/data/ellips/Ellipsometry workflow example.ipynb b/examples/data/ellips/Ellipsometry workflow example.ipynb new file mode 100644 index 000000000..3c4f2fa7a --- /dev/null +++ b/examples/data/ellips/Ellipsometry workflow example.ipynb @@ -0,0 +1,10618 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Ellipsometry workflow example\n", + "\n", + "In this notebook, an ellipsometry data set is analysed using the analysis tool [pyElli](https://pyelli.readthedocs.io/en/latest/api/elli.dispersions.html)" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## 1. Create NeXus file from measurement data\n", + "The metadata of the experiment are listed in a YAML file (**test.yaml** for our example, which can be used as a template) according to the application definition **NXellipsometry**. The name of the data file (here **test-data.dat**) is defined inside the YAML file. Using the **ellips** reader and the application definition in NXDL format, a NeXus file (**ellips.test.nxs**) is created. Both the data and metadata files must be stored in this repository.\n", + "\n", + "Note: When writing the YAML file, make sure that all required fields are provided; recommended and optional fields may be provided if known and meaningful." + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "from nexusparser.tools.dataconverter.convert import convert" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Using ellips reader to convert the given files: \n", + "• test.yaml \n", + "The path, /ENTRY[entry]/plot/wavelength, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/wavelength/@units, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/psi_50deg, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/psi_50deg/@units, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/psi_60deg, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/psi_60deg/@units, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/psi_70deg, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/psi_70deg/@units, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/delta_50deg, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/delta_50deg/@units, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/delta_60deg, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/delta_60deg/@units, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/delta_70deg, is being written but has no documentation.\n", + "The path, /ENTRY[entry]/plot/delta_70deg/@units, is being written but has no documentation.\n", + "The output file generated: ellips.test.nxs\n" + ] + } + ], + "source": [ + "convert(input_file=[\"test.yaml\"],\n", + " reader='ellips',\n", + " nxdl='NXellipsometry',\n", + " output='ellips.test.nxs')" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## 2. Inspect the NeXus file with h5web" + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": {}, + "outputs": [ + { + "ename": "ModuleNotFoundError", + "evalue": "No module named 'jupyterlab_h5web'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mModuleNotFoundError\u001b[0m Traceback (most recent call last)", + "Input \u001b[0;32mIn [41]\u001b[0m, in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mjupyterlab_h5web\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m H5Web\n", + "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'jupyterlab_h5web'" + ] + } + ], + "source": [ + "from jupyterlab_h5web import H5Web" + ] + }, + { + "cell_type": "code", + "execution_count": 42, + "metadata": {}, + "outputs": [ + { + "ename": "NameError", + "evalue": "name 'H5Web' is not defined", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", + "Input \u001b[0;32mIn [42]\u001b[0m, in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mH5Web\u001b[49m(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mellips.test.nxs\u001b[39m\u001b[38;5;124m'\u001b[39m)\n", + "\u001b[0;31mNameError\u001b[0m: name 'H5Web' is not defined" + ] + } + ], + "source": [ + "H5Web('ellips.test.nxs')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Here is where the general template ends. Continue to fill the notebook based on
\n", + "**your own** post-processing of the *.nxs file." + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## 3. Analyze $\\Psi$ \\ $\\Delta$ values with a transfer-matrix solver\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "import elli\n", + "from elli.fitting import ParamsHist, fit\n", + "from elli.nexus import read_psi_delta" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 3.1. Load data from NeXus file\n", + "We load the data from the generated NeXus file and select the angle we want to analyse. You may set the ANGLE constant to 50 or 60 to select other angles of incidence from the example file.\n", + "\n", + "Additionally, we're cutting the wavelength axis to be in between 210 nm and 800 nm. This is because we're using literature values for Si, which are only defined in this wavelength range." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "ANGLE = 70\n", + "psi_delta = read_psi_delta('ellips.test.nxs').loc[ANGLE].loc[210:800]" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 3.2. Set model parameters\n", + "As an example we analyse an oxidation layer of SiO2 on Si. Prior to defining our model, we have to set the parameters we want to use. We're going to use a [Cauchy model](https://pyelli.readthedocs.io/en/latest/api/elli.dispersions.html#elli.dispersions.dispersions.Cauchy) for SiO2 and load the Si values from [literature values](https://refractiveindex.info/?shelf=main&book=Si&page=Aspnes). The parameter names can be choosen freely, but you have to use the exact same name in the model definition in section 3.3.\n", + "\n", + "The package uses lmfit as fitting tool and you may refer to their [documentation](https://lmfit.github.io/lmfit-py/parameters.html#lmfit.parameter.Parameters.add) for details on parameter definition." + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [], + "source": [ + "params = ParamsHist()\n", + "params.add(\"SiO2_n0\", value=1.452, min=-100, max=100, vary=False)\n", + "params.add(\"SiO2_n1\", value=36.0, min=-40000, max=40000, vary=False)\n", + "params.add(\"SiO2_n2\", value=0, min=-40000, max=40000, vary=False)\n", + "params.add(\"SiO2_k0\", value=0, min=-100, max=100, vary=False)\n", + "params.add(\"SiO2_k1\", value=0, min=-40000, max=40000, vary=False)\n", + "params.add(\"SiO2_k2\", value=0, min=-40000, max=40000, vary=False)\n", + "params.add(\"SiO2_d\", value=20, min=0, max=40000, vary=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 3.3. Build the model and show interactive plot to set the parameters\n", + "For simple parameter estimation, the fit decorator (@fit) in conjuction with the model definition is used.\n", + "\n", + "The fitting decorator takes a pandas dataframe containing the psi/delta measurement data (**psi_delta**) and the model parameters (**params**) as an input. It then passes the wavelength from measurement dataframe (**lbda**) and the parameters to the actual model function.\n", + "\n", + "Inside the model function the optical model is built, i.e. the Si literature values are loaded and the fitting parameters are filled into the Cauchy dispersion. For details on how to insert data into the [Cauchy model](https://pyelli.readthedocs.io/en/latest/api/elli.dispersions.html#elli.dispersions.dispersions.Cauchy) or other optical dispersion models, you may refer to the [documentation of pyElli](https://pyelli.readthedocs.io/en/latest/api/elli.dispersions.html). Please keep in mind that the parameters you use here have to be defined in the parameter object **param** (see cell above in section 3.2).\n", + "From the dispersion model isotropic materials are generated (could also be an anisotropic material, refer to the [docs](https://pyelli.readthedocs.io/en/latest/api/elli.html#module-elli.materials) for an overview). This is done by calling the `elli.IsotropicMaterial(...)` function with a dispersion model as a parameter or simply calling `.get_mat()` on a dispersion model. These two approaches are equivalent.\n", + "\n", + "From these materials the layer is build, which only conists of the SiO2 layer in this example. The final structure consists of an incoming half-space, the layers and an outgoing half space. Specifically, typically the light is coming from air and finally gets absorbed by the bulk material, in our example this is Si, i.e. we call `elli.Structure(elli.AIR, Layer, Si)`.\n", + "\n", + "To provide simulated data, we have to evaluate the structure by calling the `evaluate(...)` function, which takes the experimental wavelength array **lbda**, **ANGLE** under which the experiment was performed and the solver to be used to solve the transfer-matrix problem. Here, we use a simple 2x2 matrix approach, which splits the interaction in s and p-parts and therefore cannot account for anisotropy. There exist 4x4 matrix solvers based on the formulation by [D. W. Berremann](https://opg.optica.org/josa/abstract.cfm?uri=josa-62-4-502) as well. You may refer to the [documentation](https://pyelli.readthedocs.io/en/latest/api/elli.html#module-elli.solver) or a [mueller matrix example](https://github.com/PyEllips/pyElli/blob/master/examples/SiO2_Si%20Mueller%20Matrix/SiO2_Si%20Mueller%20Matrix.ipynb) on how to use these solvers.\n", + "\n", + "Executing the cell below compares the simulated $\\Psi$ / $\\Delta$ values at the current parameter values with their measured counterparts. Additionally, input fields for each model parameter are shown. You may change the parameters and the calcualted data will change accordingly. For clarification the modeled data is shown with *_calc* postfix in the legend." + ] + }, + { + "cell_type": "code", + "execution_count": 40, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "c69ccf4b0bc04091b463fcf09784a17c", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "VBox(children=(HBox(children=(HBox(children=(BoundedFloatText(value=1.452, description='SiO2_n0', min=-100.0),…" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "@fit(psi_delta, params)\n", + "def model(lbda, params):\n", + " # Load the literature values for Si\n", + " sr = elli.SpectraRay(\"./\")\n", + " Si = elli.IsotropicMaterial(sr.loadDispersionTable(\"Si_Aspnes.mat\"))\n", + "\n", + " # Generate the cauchy model from the current lmfit parameters\n", + " SiO2 = elli.Cauchy(\n", + " params[\"SiO2_n0\"],\n", + " params[\"SiO2_n1\"],\n", + " params[\"SiO2_n2\"],\n", + " params[\"SiO2_k0\"],\n", + " params[\"SiO2_k1\"],\n", + " params[\"SiO2_k2\"],\n", + " ).get_mat()\n", + " # get_mat() generates an IsotropicMaterial from the dispersion relation\n", + "\n", + " # Construct the layers you expect in your sample\n", + " # Here, it only consists of one layer SiO2 in between air and Si.\n", + " # We build the structure coming from air, through the layers, \n", + " # represented as an array, and having Si as bulk material.\n", + " structure = elli.Structure(elli.AIR, # Input medium\n", + " [elli.Layer(SiO2, params[\"SiO2_d\"])], # Overlayer structure\n", + " Si) # Output medium / Substrate\n", + " \n", + " # The model should return the evaluation of the structure at the experimental wavelengths lbda, \n", + " # the experimental angle ANGLE and it should define a solver to calculate the transfer matrix.\n", + " return structure.evaluate(lbda, ANGLE, solver=elli.Solver2x2)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 3.4 Fit and plot fit result\n", + "The fit of the data can be executed by calling the `fit()` function on the model function, which automatically gets attached by the `@fit` decorator in the cell above.\n", + "\n", + "The following cell basically executes the fit and plots a comparison between the measurement and fitted data." + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "bf5f63ba73a14c57ab55db2b86191261", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "FigureWidget({\n", + " 'data': [{'hovertemplate': 'variable=Ψ
Wavelength=%{x}
value=%{y}',\n", + " …" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fit_stats = model.fit()\n", + "model.plot()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 3.5 Extracting the optical properties from the fit\n", + "Since we want to extract the dispersion relation of a layer in our measured stack, we can use our fitted parameters.\n", + "The fit parameters are contained in the fits output `params` attribute, i.e. `fit_stats.params` for our example.\n", + "We can use it to call our dispersion relation we used in our model (here it is a Cauchy dispersion relation) and fill in our fitted value.\n", + "By calling `get_dielectric_df()` we can get the dielectric function of the material, which is plotted here as an example. `get_dielectric_df` uses a default wavelength range which can also be changed by inputting a wavelength array as a parameter, refer to its [documentation](https://pyelli.readthedocs.io/en/latest/api/elli.dispersions.html#elli.dispersions.base_dispersion.Dispersion) for further details." + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "hovertemplate": "variable=ϵ1
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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fitted_model = elli.Cauchy(\n", + " fit_stats.params[\"SiO2_n0\"],\n", + " fit_stats.params[\"SiO2_n1\"],\n", + " fit_stats.params[\"SiO2_n2\"],\n", + " fit_stats.params[\"SiO2_k0\"],\n", + " fit_stats.params[\"SiO2_k1\"],\n", + " fit_stats.params[\"SiO2_k2\"],\n", + " )\n", + "\n", + "fitted_model.get_dielectric_df().plot(backend='plotly')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can also call `get_refractive_index_df()` to get the refractive index of the material as dataframe." + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "hovertemplate": "variable=n
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", + "text/html": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fitted_model.get_refractive_index_df().plot(backend='plotly')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If you want to write your data to a file you simply call pandas `to_csv(...)` function to write a csv file, i.e. for the dielectric function this writes as" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [], + "source": [ + "fitted_model.get_dielectric_df().to_csv('SiO2_diel_func.csv')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "You may also access a single value of your optical model" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1.981575264531358" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "fit_stats.params['SiO2_n0'].value" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Our simply print the fitted values in a list together with their fitting errors" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
name value standard error relative error initial value min max vary
SiO2_n0 1.45200000 0.00000000 (0.00%) 1.452 -100.000000 100.000000 False
SiO2_n1 36.0000000 0.00000000 (0.00%) 36.0 -40000.0000 40000.0000 False
SiO2_n2 0.00000000 0.00000000 0 -40000.0000 40000.0000 False
SiO2_k0 0.00000000 0.00000000 0 -100.000000 100.000000 False
SiO2_k1 0.00000000 0.00000000 0 -40000.0000 40000.0000 False
SiO2_k2 0.00000000 0.00000000 0 -40000.0000 40000.0000 False
SiO2_d 2.07022134 0.00714228 (0.35%) 20 0.00000000 40000.0000 True
" + ], + "text/plain": [ + "ParamsHist([('SiO2_n0', ), ('SiO2_n1', ), ('SiO2_n2', ), ('SiO2_k0', ), ('SiO2_k1', ), ('SiO2_k2', ), ('SiO2_d', )])" + ] + }, + "execution_count": 39, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "fit_stats.params" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 3.6 Show fit statistics\n", + "Now, we may also print out the fit statictics from the model fit in the cell above. The fit statistics are simple [lmfit fit statistics](https://lmfit.github.io/lmfit-py/fitting.html#), too. Typically, one uses chi square values as a figure of merit for the fit quality. It is stored in the `chisqr` attribute of the `fit_stats` variable we defined in 3.4." + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "0.008373775114143998" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "fit_stats.chisqr" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can print the full fit statistics, too." + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "

Fit Statistics

fitting methodleastsq
# function evals200
# data points1182
# variables7
chi-square 0.00837378
reduced chi-square 7.1266e-06
Akaike info crit.-14001.6994
Bayesian info crit.-13966.1746

Variables

name value standard error relative error initial value min max vary
SiO2_n0 1.98157526 0.02827902 (1.43%) 1.452 -100.000000 100.000000 True
SiO2_n1 91.4937406 66.1462297 (72.30%) 36.0 -40000.0000 40000.0000 True
SiO2_n2 -70.5152429 24.4456648 (34.67%) 0 -40000.0000 40000.0000 True
SiO2_k0 -0.77331213 0.04058644 (5.25%) 0 -100.000000 100.000000 True
SiO2_k1 954.691916 49.4192732 (5.18%) 0 -40000.0000 40000.0000 True
SiO2_k2 -263.187432 16.8622991 (6.41%) 0 -40000.0000 40000.0000 True
SiO2_d 1.50862897 0.01427312 (0.95%) 2 0.00000000 40000.0000 True

Correlations (unreported correlations are < 0.100)

SiO2_n1SiO2_n2-0.9886
SiO2_k1SiO2_k2-0.9535
SiO2_k0SiO2_k1-0.8987
SiO2_n0SiO2_n1-0.8845
SiO2_n0SiO2_n20.8343
SiO2_k0SiO2_d0.8020
SiO2_n1SiO2_d-0.7866
SiO2_n2SiO2_d0.7662
SiO2_k0SiO2_k20.7356
SiO2_n1SiO2_k0-0.6309
SiO2_n2SiO2_k00.6145
SiO2_k1SiO2_d-0.5630
SiO2_n0SiO2_d0.5149
SiO2_n1SiO2_k10.4429
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b/examples/data/ellips/ellips.data.archive.json new file mode 100644 index 000000000..de1035395 --- /dev/null +++ b/examples/data/ellips/ellips.data.archive.json @@ -0,0 +1,84 @@ +{ + "data": { + "m_def": "../upload/raw/ellips.scheme.archive.yml#/definitions/section_definitions/0", + "reader": "ellips", + "nxdl": "NXellipsometry.nxdl", + "angle_of_incidence_unit": "degrees", + "wavelength_unit": "angstrom", + "focussing_probes": false, + "input_files": [ + "test-data.dat", + "eln_data.yaml" + ], + "output": "ellips.test.nxs", + "filename": "test-data.dat", + "skip": 3, + "sep": "\\t", + "blocks": [ + "type", + "angle_of_incidence" + ], + "colnames": [ + "type", + "wavelength", + "angle_of_incidence", + "psi", + "delta", + "err.psi", + "err.delta" + ], + "x-var": "wavelength", + "y-var": [ + "psi", + "delta" + ], + "err-var": [ + "err.psi", + "err.delta" + ], + "parameters": [ + "type", + "angle" + ], + "definition": "NXellipsometry", + "definition/\\@version": "0.0.2", + "definition/\\@url": "https://github.com/FAIRmat-Experimental/nexus_definitions/tree/fairmat-ellips/contributed_definitions", + "experiment_identifier": "exp-ID", + "experiment_description": "RC2 scan on 2nm SiO2 on Si in air", + "start_time": "2022-01-27T04:35:00.000Z", + "acquisition_program/program": "CompleteEASE", + "acquisition_program/version": "6.37", + "acquisition_program/\\@url": "https://www.jawoollam.com/ellipsometry-software/completeease", + "name": "Name Surname", + "affiliation": "HU Berlin", + "address": "Unter den Linden 6", + "email": "nama@hu-berlin.de", + "model": "RC2", + "model/\\@version": "0.0.1", + "company": "J. A. Woollam Co.", + "firmware": "WVASE", + "firmware/\\@version": "3.882", + "firmware/\\@url": "https://www.jawoollam.com/ellipsometry-software/wvase", + "light_source": "arc lamp", + "angular_spread": 0.2, + "ellipsometry_type": "dual compensator", + "calibration_status": "no calibration", + "stage_type": "manual stage", + "detector_type": "CCD spectrometer", + "count_time": 1, + "integration_time": 0, + "rotating_element": "compensator (source side)", + "atom_types": "Si, O", + "sample_name": "2nm SiO2 on Si", + "sample_history": "Comercially purchased sample", + "layer_structure": "2nm SiO2 on Si", + "data_identifier": "1", + "data_type": "psi/delta", + "medium": "air", + "column_names": [ + "psi", + "delta" + ] + }, + "m_ref_archives": {} +} \ No newline at end of file diff --git a/examples/data/ellips/ellips.scheme.archive.yml b/examples/data/ellips/ellips.scheme.archive.yml new file mode 100644 index 000000000..05ccea2f5 --- /dev/null +++ b/examples/data/ellips/ellips.scheme.archive.yml @@ -0,0 +1,282 @@ +definitions: + name: "Ellips ELN Example" + sections: + Ellips: + base_sections: + - "nomad.datamodel.metainfo.eln.NexusParser" + - "nomad.datamodel.data.EntryData" + m_annotations: + template: + reader: ellips + nxdl: NXellipsometry.nxdl + eln: + hide: [] + quantities: + filename: + type: str + m_annotations: + eln: + component: StringEditQuantity + skip: + type: int + m_annotations: + eln: + minValue: 0 + component: NumberEditQuantity + sep: + type: str + m_annotations: + eln: + component: StringEditQuantity + blocks: + type: str + shape: ["*"] + m_annotations: + eln: + component: StringEditQuantity + colnames: + type: str + shape: ["*"] + m_annotations: + eln: + component: StringEditQuantity + x-var: + type: str + m_annotations: + eln: + component: StringEditQuantity + y-var: + type: str + shape: ["*"] + m_annotations: + eln: + component: StringEditQuantity + err-var: + type: str + shape: ["*"] + m_annotations: + eln: + component: StringEditQuantity + parameters: + type: str + shape: ["*"] + m_annotations: + eln: + component: StringEditQuantity + definition: + type: str + m_annotations: + eln: + component: StringEditQuantity + # ToDo: Remove @notation which does not work + definition/\@version: + type: str + m_annotations: + eln: + component: StringEditQuantity + definition/\@url: + type: str + m_annotations: + eln: + component: StringEditQuantity + # End of subgroup + experiment_identifier: + type: str + m_annotations: + eln: + component: StringEditQuantity + experiment_description: + type: str + m_annotations: + eln: + component: StringEditQuantity + start_time: + type: Datetime + m_annotations: + eln: + component: DateTimeEditQuantity + # This / notation does not work + # ToDo: Create subgroups + acquisition_program/program: + type: str + m_annotations: + eln: + component: StringEditQuantity + acquisition_program/version: + type: str + m_annotations: + eln: + component: StringEditQuantity + acquisition_program/\@url: + type: str + m_annotations: + eln: + component: StringEditQuantity + # End of subgroup + name: + type: str + m_annotations: + eln: + component: StringEditQuantity + affiliation: + type: str + m_annotations: + eln: + component: StringEditQuantity + address: + type: str + m_annotations: + eln: + component: StringEditQuantity + email: + type: str + m_annotations: + eln: + component: StringEditQuantity + model: + type: str + m_annotations: + eln: + component: StringEditQuantity + model/\@version: + type: str + m_annotations: + eln: + component: StringEditQuantity + company: + type: str + m_annotations: + eln: + component: StringEditQuantity + firmware: + type: str + m_annotations: + eln: + component: StringEditQuantity + # ToDo: Create subgroup + firmware/\@version: + type: str + m_annotations: + eln: + component: StringEditQuantity + firmware/\@url: + type: str + m_annotations: + eln: + component: StringEditQuantity + # End of subgroup + light_source: + type: str + m_annotations: + eln: + component: StringEditQuantity + focussing_probes: + type: bool + m_annotations: + eln: + component: BoolEditQuantity + angular_spread: + type: np.float64 + # NOMAD complains when steradian is used + # ToDo: Figure out what solid angle unit is used + # inside NOMAD + unit: radian**2 + m_annotations: + eln: + component: NumberEditQuantity + ellipsometry_type: + type: str + m_annotations: + eln: + component: StringEditQuantity + calibration_status: + type: str + m_annotations: + eln: + component: StringEditQuantity + stage_type: + type: str + m_annotations: + eln: + component: StringEditQuantity + detector_type: + type: str + m_annotations: + eln: + component: StringEditQuantity + count_time: + type: np.float64 + unit: second + m_annotations: + eln: + component: NumberEditQuantity + minValue: 0 + defaultDisplayUnit: "s" + integration_time: + type: np.float64 + unit: second + m_annotations: + eln: + component: NumberEditQuantity + minValue: 0 + defaultDisplayUnit: "s" + rotating_element: + type: str + m_annotations: + eln: + component: StringEditQuantity + atom_types: + type: str + m_annotations: + eln: + component: StringEditQuantity + sample_name: + type: str + m_annotations: + eln: + component: StringEditQuantity + sample_history: + type: str + m_annotations: + eln: + component: StringEditQuantity + layer_structure: + type: str + m_annotations: + eln: + component: StringEditQuantity + data_identifier: + type: str + m_annotations: + eln: + component: StringEditQuantity + data_type: + type: str + m_annotations: + eln: + component: StringEditQuantity + medium: + type: str + m_annotations: + eln: + component: StringEditQuantity + column_names: + type: str + shape: ["*"] + m_annotations: + eln: + component: StringEditQuantity + # ToDo: For angle of incidence and wavelength there should only be a unit select + # since the actual value is read from the file. + angle_of_incidence_unit: + type: str + m_annotations: + eln: + component: StringEditQuantity + wavelength_unit: + type: str + m_annotations: + eln: + component: StringEditQuantity + + \ No newline at end of file diff --git a/examples/data/ellips/eln_data.yaml b/examples/data/ellips/eln_data.yaml new file mode 100644 index 000000000..40c4f156b --- /dev/null +++ b/examples/data/ellips/eln_data.yaml @@ -0,0 +1,71 @@ +acquisition_program/\@url: https://www.jawoollam.com/ellipsometry-software/completeease +acquisition_program/program: CompleteEASE +acquisition_program/version: '6.37' +address: Unter den Linden 6 +affiliation: HU Berlin +angle_of_incidence_unit: degrees +angular_spread: + unit: rad ** 2 + value: 0.2 +atom_types: Si, O +blocks: +- type +- angle_of_incidence +calibration_status: no calibration +colnames: +- type +- wavelength +- angle_of_incidence +- psi +- delta +- err.psi +- err.delta +column_names: +- psi +- delta +company: J. A. Woollam Co. +count_time: + unit: s + value: 1 +data_identifier: '1' +data_type: psi/delta +definition: NXellipsometry +definition/\@url: https://github.com/FAIRmat-Experimental/nexus_definitions/tree/fairmat-ellips/contributed_definitions +definition/\@version: 0.0.2 +detector_type: CCD spectrometer +ellipsometry_type: dual compensator +email: nama@hu-berlin.de +err-var: +- err.psi +- err.delta +experiment_description: RC2 scan on 2nm SiO2 on Si in air +experiment_identifier: exp-ID +filename: test-data.dat +firmware: WVASE +firmware/\@url: https://www.jawoollam.com/ellipsometry-software/wvase +firmware/\@version: '3.882' +focussing_probes: false +integration_time: + unit: s + value: 0 +layer_structure: 2nm SiO2 on Si +light_source: arc lamp +medium: air +model: RC2 +model/\@version: 0.0.1 +name: Name Surname +parameters: +- type +- angle +rotating_element: compensator (source side) +sample_history: Comercially purchased sample +sample_name: 2nm SiO2 on Si +sep: \t +skip: 3 +stage_type: manual stage +start_time: '2022-01-27T04:35:00+00:00' +wavelength_unit: angstrom +x-var: wavelength +y-var: +- psi +- delta diff --git a/examples/data/ellips/test-data.dat b/examples/data/ellips/test-data.dat new file mode 100644 index 000000000..211871453 --- /dev/null +++ b/examples/data/ellips/test-data.dat @@ -0,0 +1,9795 @@ +2nm SiO2 on Si on RC2 +VASEmethod[EllipsometerType=4 , CompleteEASE=6.37, AcqTime=15.000, ZoneAve=1, Acq. 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70.000000 -0.217532 0.147289 +dPolE 16925.000000 70.000000 -0.622895 0.173056 +dPolE 16950.000000 70.000000 -0.393209 0.199934 +dPolE 16975.000000 70.000000 -0.096587 0.228777 +dPolE 17000.000000 70.000000 0.152324 0.260383 \ No newline at end of file diff --git a/examples/data/ellips/test.yaml b/examples/data/ellips/test.yaml new file mode 100644 index 000000000..16e77952e --- /dev/null +++ b/examples/data/ellips/test.yaml @@ -0,0 +1,91 @@ +#filename: tests/data/tools/dataconverter/readers/ellips/test-data.dat +filename: test-data.dat +skip: 3 +sep: "\t" + +# if the file has a block structure, +# which column has the block index? +blocks: + - type + - angle_of_incidence + +colnames: + - type + - wavelength + - angle_of_incidence + - psi + - delta + - err.psi + - err.delta +x-var: wavelength +y-var: + - psi + - delta +err-var: + - err.psi + - err.delta +parameters: + - type + - angle + +definition: NXellipsometry +definition/\@version: 0.0.2 +definition/\@url: https://github.com/FAIRmat-Experimental/nexus_definitions/tree/fairmat-ellips/contributed_definitions + +experiment_identifier: exp-ID +experiment_description: RC2 scan on 2nm SiO2 on Si in air +start_time: "2022-01-27T12:05:35+00:00" + +acquisition_program/program: CompleteEASE +acquisition_program/version: "6.37" +acquisition_program/\@url: https://www.jawoollam.com/ellipsometry-software/completeease + +name: Name Surname +affiliation: HU Berlin +address: Unter den Linden +email: name@hu-berlin.de + +# NXinstrument: +model: RC2 +model/\@version: 0.0.1 +company: J.A. Woollam Co. +firmware: WVASE +firmware/\@version: 3.882 +firmware/\@url: https://www.jawoollam.com/ellipsometry-software/wvase +light_source: arc lamp +#light_source/target_material: Xe +focussing_probes: false +angular_spread: 0.2 +angular_spread/@units: sr +ellipsometry_type: dual compensator +calibration_status: no calibration +stage_type: manual stage +detector_type: CCD spectrometer +count_time: 1 +count_time/\@units: s +integration_time: 0 +integration_time/\@units: s +rotating_element: compensator (source side) +# TAKE care: if you use the yaml list syntax, you'll break the +# reader tests, check the reader code +# - compensator (source side) +# - compensator (detector side) +# Should be both compensators, source and detector side. +# needs to be taken care of in the reader + +# Angle of incidence and wavelength are read by the reader +# and we just have to define the units here: +angle_of_incidence/\@units: "degrees" +wavelength/\@units: "angstrom" + +# NXsample: +atom_types: Si, O +sample_name: 2nm SiO2 on Si +sample_history: Commercially purchased sample +layer_structure: 2nm SiO2 on Si +data_identifier: 1 +data_type: psi/delta +column_names: + - psi + - delta +medium: air diff --git a/examples/data/generate_example_uploads.sh b/examples/data/generate_example_uploads.sh index 9b981c453..93687fa34 100755 --- a/examples/data/generate_example_uploads.sh +++ b/examples/data/generate_example_uploads.sh @@ -8,4 +8,8 @@ zip -r ../uploads/eln.zip * cd .. cd tabular zip -r ../uploads/tabular.zip * +cd ../mpes +zip -r ../uploads/mpes.zip * +cd ../ellips +zip -r ../uploads/ellips.zip * cd .. \ No newline at end of file diff --git a/examples/data/mpes/E1 Convert to NeXus.ipynb b/examples/data/mpes/E1 Convert to NeXus.ipynb new file mode 100644 index 000000000..3897fcf31 --- /dev/null +++ b/examples/data/mpes/E1 Convert to NeXus.ipynb @@ -0,0 +1,153 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Converting Multidimensional Photoemission Spectroscopy (MPES) data into the NeXus format" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This example shows how to convert x-array based h5 measurement files as generated by the [preprocessing output](https://www.nature.com/articles/s41597-020-00769-8) of the software used at the Fritz-Haber Institute into the [MPES NeXus format](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes).\n", + "For an example on how to generate such a h5 measurement file please refer to the [binning example](./E2%20Binning%20of%20WSe2.ipynb)." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Download the data\n", + "Since the provided datafile is comparably large (~200MB) it is not directly provided with the example.\n", + "You can [download](https://zenodo.org/record/5913599/files/MoTe_xarray_final.h5?download=1) it from zenodo. Place the file in the directory of this notebook afterwards. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the file with curl." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "! curl -o MoTe.h5 \"https://zenodo.org/record/5913599/files/MoTe_xarray_final.h5?download=1\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Convert the file to NeXus\n", + "To convert the available files to the NeXus format we use the convert function readily supplied by the nexusparser.\n", + "It uses the downloaded measurement file, a json config file and an electronic lab notebook (ELN) yaml file.\n", + "The json config file maps specific metadata from the h5 measurement file to the nxs file, i.e. a pressure reading which automatically gets collected during measurement.\n", + "The ELN is a file which supplies additional metadata which is written into the NeXus file.\n", + "This is data which is not collected automatically, such as the person conducting the experiment.\n", + "It can be written manually or generated, e.g. by the NOMAD ELN functionality.\n", + "\n", + "The convert command may also be executed in the command line, where {nexus_dir} should be replaced with the install directory of your nexus-parser.\n", + "```\n", + "python \"{nexus_dir}/tools/dataconverter/convert.py\" \\\n", + "--reader mpes \\\n", + "--nxdl NXmpes \\\n", + "--input-file MoTe_xarray_final.h5 \\\n", + "--input-file config_file.json \\\n", + "--input-file ELN_metadata_example.yaml \\\n", + "--output mpes.test.nx`\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from nexusparser.tools.dataconverter.convert import convert" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The input parameters are defined as follows:\n", + "\n", + "**reader**: The specific reader which gets called inside the nexusparser. This is supplied in the nexusparser python code. If you create a specific reader for your measurement file it gets selecetd here. If you use the binning procedure from FHI to generate a xarray h5 file you should use the reader called `mpes`.\n", + "\n", + "**nxdl**: The specific nxdl file which to use. For MPES this should always be `NXmpes` or one of its subdefinitions of the form `NXmpes_`.\n", + " \n", + "**output**: The output filename of the NeXus file." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "convert(input_file=[\"MoTe.h5\", \"config_file.json\", \"ELN_metadata_example.yaml\"],\n", + " reader='mpes',\n", + " nxdl='NXmpes',\n", + " output='mpes.test.nxs')" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## View the data with H5Web\n", + "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above. For an analysis on NeXus data files please refer to [analysis example](./E3%20pyARPES%20analysis.ipynb).\n", + "\n", + "You can also view this data with the H5Viewer or other tools from your local filesystem." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from jupyterlab_h5web import H5Web" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "H5Web('mpes.test.nxs')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.4" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/examples/data/mpes/E2 Binning of WSe2.ipynb b/examples/data/mpes/E2 Binning of WSe2.ipynb new file mode 100644 index 000000000..f27280eba --- /dev/null +++ b/examples/data/mpes/E2 Binning of WSe2.ipynb @@ -0,0 +1,721 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Binning raw Multidimensional Photoemission Spectroscopy (MPES) data and converting it into the NeXus format" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This example shows how to generate xarray based h5 files from WSe2 trARPES measurement data as detailed in this [paper](https://www.nature.com/articles/s41597-020-00769-8) and how to generate a file in the standardised [MPES NeXus format](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) from it.\n", + "Due to the size of the example file (~6GB) you need at least 20 GB of memory on your computer you're executing this example on. If you just want to have a look on how to convert a pre-binned xarray based h5 file into the NeXus format you may have a look at the simpler [Convert to NeXus example](./E1%20Convert%20to%20NeXus.ipynb), which has lower hardware requirements." + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## Download RAW data (trARPES data of WSe2)" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "Here, we just import `shutil` for extracting the downloaded zip archive and set the main file folder for holding the measurement data." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import shutil\n", + "import os\n", + "FDIR = f'{os.getcwd()}/Scan049_1'\n", + "ECAL = f'{os.getcwd()}/energycal_2019_01_08'" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Since the provided measurement files are rather large (~6GB), they are not directly provided with the example.\n", + "You can [download](https://zenodo.org/record/6369728/files/WSe2.zip) it from zenodo. This may take some time. Place the file in the directory of this notebook afterwards. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the file with curl." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "! curl -o WSe2.zip \"https://zenodo.org/record/6369728/files/WSe2.zip\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we extract the measurement files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "shutil.unpack_archive('WSe2.zip')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Binning of measurement data" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "First we import the necessary packages. For a manual on how to install this dependencies refer to the provided [INSTALL.md](./INSTALL.md) file. If you're running a pre-built docker container or working with the NORTH tools, these dependencies are already available for you." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from mpes import base as base, fprocessing as fp, analysis as aly\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "import os\n", + "from dask import compute\n", + "import datetime as dt\n", + "import h5py" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Initial data binning for distortion correction" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "parp = fp.parallelHDF5Processor(folder=FDIR)\n", + "parp.gather(identifier=r'/*.h5', file_sorting=True)\n", + "len(parp.files)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "parp.files = parp.files[0:50]\n", + "axes = ['X', 'Y', 't']\n", + "# Important to keep the whole detector area for the initial binning!\n", + "bins = [512, 512, 300]\n", + "ranges = [(0, 2048), (0, 2048), (64000, 68000)]\n", + "parp.parallelBinning(axes=axes, nbins=bins, ranges=ranges, scheduler='threads', ret=False)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Determine correction landmarks" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mc = aly.MomentumCorrector(parp.combinedresult['binned'])\n", + "mc.selectSlice2D(slice(165, 175), 2)\n", + "mc.featureExtract(mc.slice, sigma=5, fwhm=10, sigma_radius=3)\n", + "mc.view(points=mc.features, annotated=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Calculate thin plate spline symmetry correction" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mc.splineWarpEstimate(image=mc.slice, landmarks=mc.pouter_ord, include_center=True,\n", + " iterative=False, interp_order=2, update=True)\n", + "mc.view(image=mc.slice_transformed, annotated=True, points={'feats':mc.ptargs}, backend='bokeh', crosshair=True, radii=[75,110,150], crosshair_thickness=0.2)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Image registration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mc.coordinateTransform(type='translation', xtrans=70., ytrans=70., keep=True)\n", + "plt.imshow(mc.slice_transformed, origin='lower', cmap='terrain_r')\n", + "plt.axvline(x=256)\n", + "plt.axhline(y=256)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mc.coordinateTransform( type='rotation', angle=-5, center=(256., 256.), keep=True)\n", + "plt.imshow(mc.slice_transformed, origin='lower', cmap='terrain_r')\n", + "plt.axvline(x=256)\n", + "plt.axhline(y=256)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Final Deformation field:\n", + "subs = 20\n", + "plt.scatter(mc.cdeform_field[::subs,::subs].ravel(), mc.rdeform_field[::subs,::subs].ravel(), c='b')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Momentum calibration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Pick one high-symmetry point\n", + "point_b = [252.,255.]\n", + "# Pick the BZ center\n", + "point_a = [308.,346.]\n", + "# give the distance of the two in inverse Angstrom\n", + "distance = np.pi*4/3/3.297\n", + "# Momentum calibration assuming equal scaling along both x and y directions (equiscale=True)\n", + "# Requirements : pixel coordinates of and the momentum space distance between two symmetry points, \n", + "# plus the momentum coordinates\n", + "# of one of the two points \n", + "ext = mc.calibrate(mc.slice_transformed,\n", + " point_from=point_a,\n", + " point_to=point_b,\n", + " dist=distance,\n", + " equiscale=True,\n", + " ret=['extent'])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mc.view(image=mc.slice_transformed, imkwds=ext)\n", + "plt.xlabel('$k_x$', fontsize=15)\n", + "plt.ylabel('$k_y$', fontsize=15)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Energy calibration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "axes = ['t']\n", + "bins = [1000]\n", + "ranges = [(63000, 80000)]\n", + "traces, tof = fp.extractEDC(folder=ECAL,\n", + " axes=axes, bins=bins, ranges=ranges)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "voltages = np.arange(-12.2, -23.2, -1)\n", + "ec = aly.EnergyCalibrator(biases=voltages, traces=traces, tof=tof)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ec.normalize(smooth=True, span=7, order=1)\n", + "ec.view(traces=ec.traces_normed, xaxis=ec.tof, backend='bokeh')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rg = [(65000, 65200)]\n", + "ec.addFeatures(traces=ec.traces_normed, refid=0, ranges=rg[0], infer_others=True, mode='append')\n", + "ec.featranges" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ec.featureExtract(traces=ec.traces_normed, ranges=ec.featranges)\n", + "ec.view(traces=ec.traces_normed, peaks=ec.peaks, backend='bokeh')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Calculate energy calibration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "refid=5\n", + "Eref=-1.3\n", + "axs = ec.calibrate(ret='all', Eref=Eref, t=ec.tof, refid=refid)\n", + "ec.view(traces=ec.traces_normed, xaxis=ec.calibration['axis'], backend='bokeh')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Quality of calibration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "for i in range(0,len(voltages)):\n", + " plt.plot(ec.calibration['axis']-(voltages[i]-voltages[refid]), ec.traces_normed[i])\n", + "plt.xlim([-15,5])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Inspect calibration function" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ec.view(traces=ec.calibration['axis'][None,:], xaxis=ec.tof, backend='matplotlib', show_legend=False)\n", + "plt.scatter(ec.peaks[:,0], ec.biases-ec.biases[refid]+Eref, s=50, c='k')\n", + "plt.xlabel('Time-of-flight', fontsize=15)\n", + "plt.ylabel('Energy (eV)', fontsize=15)\n", + "plt.ylim([-8,6])\n", + "plt.xlim([63400,69800])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Dataframe processor" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dfp = fp.dataframeProcessor(datafolder=FDIR)\n", + "dfp.read(source='folder', ftype='h5', timeStamps=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Apply energy calibration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dfp.appendEAxis(E0=ec.calibration['E0'], a=ec.calibration['coeffs'])\n", + "dfp.edf.head(8)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Apply distortion correction" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dfp.applyKCorrection(type='tps_matrix',\n", + " rdeform_field = mc.rdeform_field,\n", + " cdeform_field = mc.cdeform_field,\n", + " X='X', Y='Y', newX='Xm', newY='Ym')\n", + "dfp.edf.head(8)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Apply momentum calibration" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dfp.appendKAxis(point_b[0], point_b[1], X='Xm', Y='Ym', rstart=parp.binranges[0][0],\n", + " cstart=parp.binranges[1][0],\n", + " rstep=parp.binsteps[0],\n", + " cstep=parp.binsteps[1],\n", + " fc=mc.calibration['coeffs'][0],\n", + " fr=mc.calibration['coeffs'][1])\n", + "dfp.edf.head(8)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Apply pump-probe delay axis conversion" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ADCRange = (650, 6900)\n", + "timeRange = (-100, 200)\n", + "dfp.edf['delay'] = timeRange[0] + (dfp.edf['ADC']-ADCRange[0]) *\\\n", + " (timeRange[1] - timeRange[0])/(ADCRange[1]-ADCRange[0])\n", + "dfp.edf.head(8)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Bin 4D data in transformed grid" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "axes = ['kx', 'ky', 'E', 'delay']\n", + "bins = [50, 50, 100, 21]\n", + "ranges = [(-2, 2), (-2, 2), (-3, 2), (-110, 190)]\n", + "# jittering of energy and ADC should best be done on the bin size of the hardware, \n", + "# not the rebinned bin size\n", + "TOFrange=[64500,67000]\n", + "e_t_conversion = (base.tof2evpoly(ec.calibration['coeffs'],\n", + " ec.calibration['E0'], \n", + " TOFrange[0])\n", + " - base.tof2evpoly(ec.calibration['coeffs'],\n", + " ec.calibration['E0'], TOFrange[1])\n", + " ) / (TOFrange[1] - TOFrange[0])\n", + "d_adc_conversion = (timeRange[1] - timeRange[0]) / (ADCRange[1] - ADCRange[0])\n", + "jitter_amplitude = [0.5,\n", + " 0.5,\n", + " 1*bins[2]/abs(ranges[2][1]-ranges[2][0])*e_t_conversion,\n", + " 1*bins[3]/abs(ranges[3][1]-ranges[3][0])*d_adc_conversion]\n", + "dfp.distributedBinning(axes=axes,\n", + " nbins=bins,\n", + " ranges=ranges,\n", + " scheduler='threads',\n", + " ret=False,\n", + " jittered=True,\n", + " jitter_amplitude=jitter_amplitude)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Create metatada structure\n", + "This adds additional metadata to the h5 file. This data may also be provided through additional ELN entries through a NOMAD instance or with a handwriten file directly to the mpes parser." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "metadata = {}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# manual Meta data\n", + "#General\n", + "metadata['experiment_summary'] = 'WSe2 XUV NIR pump probe data.'\n", + "metadata['entry_title'] = 'Valence Band Dynamics - 800 nm linear s-polarized pump, 0.6 mJ/cm2 absorbed fluence'\n", + "metadata['experiment_title'] = 'Valence band dynamics of 2H-WSe2'\n", + "\n", + "#User\n", + "# Fill general parameters of NXuser\n", + "# TODO: discuss how to deal with multiple users?\n", + "metadata['user0'] = {}\n", + "metadata['user0']['name'] = 'Julian Maklar'\n", + "metadata['user0']['role'] = 'Principal Investigator'\n", + "metadata['user0']['affiliation'] = 'Fritz Haber Institute of the Max Planck Society'\n", + "metadata['user0']['address'] = 'Faradayweg 4-6, 14195 Berlin'\n", + "metadata['user0']['email'] = 'maklar@fhi-berlin.mpg.de'\n", + "\n", + "#NXinstrument\n", + "metadata['instrument'] = {}\n", + "#analyzer\n", + "metadata['instrument']['analyzer']={}\n", + "metadata['instrument']['analyzer']['slow_axes'] = \"delay\" # the scanned axes\n", + "metadata['instrument']['analyzer']['spatial_resolution'] = 10.\n", + "metadata['instrument']['analyzer']['energy_resolution'] = 110.\n", + "metadata['instrument']['analyzer']['momentum_resolution'] = 0.08\n", + "metadata['instrument']['analyzer']['projection'] = \"reciprocal\"\n", + "metadata['instrument']['analyzer']['working_distance'] = 4.\n", + "metadata['instrument']['analyzer']['lens_mode'] = \"6kV_kmodem4.0_30VTOF.sav\"\n", + "\n", + "# Need to get those from the data file...\n", + "# Put into separate Lens objects?\n", + "# metadata['instrument']['analyzer']['fa_size'] = 200\n", + "# metadata['instrument']['analyzer']['ca_size'] = np.nan\n", + "\n", + "#probe beam\n", + "metadata['instrument']['beam']={}\n", + "metadata['instrument']['beam']['probe']={}\n", + "metadata['instrument']['beam']['probe']['incident_energy'] = 21.7\n", + "metadata['instrument']['beam']['probe']['incident_energy_spread'] = 0.11\n", + "metadata['instrument']['beam']['probe']['pulse_duration'] = 20.\n", + "metadata['instrument']['beam']['probe']['frequency'] = 500.\n", + "metadata['instrument']['beam']['probe']['incident_polarization'] = [1, 1, 0, 0] # p pol Stokes vector\n", + "metadata['instrument']['beam']['probe']['extent'] = [80., 80.] \n", + "#pump beam\n", + "metadata['instrument']['beam']['pump']={}\n", + "metadata['instrument']['beam']['pump']['incident_energy'] = 1.55\n", + "metadata['instrument']['beam']['pump']['incident_energy_spread'] = 0.08\n", + "metadata['instrument']['beam']['pump']['pulse_duration'] = 35.\n", + "metadata['instrument']['beam']['pump']['frequency'] = 500.\n", + "metadata['instrument']['beam']['pump']['incident_polarization'] = [1, -1, 0, 0] # s pol Stokes vector\n", + "metadata['instrument']['beam']['pump']['incident_wavelength'] = 800. \n", + "metadata['instrument']['beam']['pump']['average_power'] = 300.\n", + "metadata['instrument']['beam']['pump']['pulse_energy'] = metadata['instrument']['beam']['pump']['average_power']/metadata['instrument']['beam']['pump']['frequency']#µJ\n", + "metadata['instrument']['beam']['pump']['extent'] = [230., 265.] \n", + "metadata['instrument']['beam']['pump']['fluence'] = 0.15\n", + "\n", + "#sample\n", + "metadata['sample']={}\n", + "metadata['sample']['preparation_date'] = '2019-01-13T10:00:00+00:00'\n", + "metadata['sample']['sample_history'] = 'Cleaved'\n", + "metadata['sample']['chemical_formula'] = 'WSe2'\n", + "metadata['sample']['description'] = 'Sample'\n", + "metadata['sample']['name'] = 'WSe2 Single Crystal'\n", + "# metadata['sample']['temperature'] = 300.\n", + "# metadata['sample']['pressure'] = 5.e-11" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Convert and save as h5 file" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "res_xarray = dfp.gather_metadata(metadata_dict=metadata.copy(), ec=ec, mc=mc)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dfp.xarray_to_h5(res_xarray, \"WSe2_xarray.h5\")" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## Convert the generated file into the NeXus format\n", + "This conversion basically follows the same procedure as in the [convert to NeXus example](./E1%20Convert%20to%20Nexus.ipynb). Please refer to this notebook for details on the convert function." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from nexusparser.tools.dataconverter.convert import convert" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "convert(input_file=[\"WSe2_xarray.h5\",\"config_file.json\",\"ELN_metadata_example.yaml\"],\n", + " reader='mpes',\n", + " nxdl='NXmpes',\n", + " output='WSe2.mpes.nxs')" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "## View the data with H5Web\n", + "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above. For an analysis on NeXus data files please refer to [analysis example](./E3%20pyARPES%20analysis.ipynb).\n", + "\n", + "You can also view this data with the H5Viewer or other tools from your local filesystem." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from jupyterlab_h5web import H5Web" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "H5Web('WSe2.mpes.nxs')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.4" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/examples/data/mpes/E3 pyARPES analysis.ipynb b/examples/data/mpes/E3 pyARPES analysis.ipynb new file mode 100644 index 000000000..2fc24d7b2 --- /dev/null +++ b/examples/data/mpes/E3 pyARPES analysis.ipynb @@ -0,0 +1,244 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "17a6a4f9-8c8a-49f3-b267-ee38d68d4a50", + "metadata": {}, + "source": [ + "# Analysing Multidimensional Photoemission Spectroscopy (MPES) data with pyARPES\n", + "This example shows how to analyse data in the NeXus format with the [pyARPES](https://github.com/chstan/arpes) python package. You'll find details on how to generate such NeXus files in the [convert](./E1%20Convert%20to%20NeXus.ipynb) or [binning](./E2%20Binning%20of%20WSe2.ipynb) example." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a8fb79b7-7379-4309-9298-dc16fba67c70", + "metadata": {}, + "outputs": [], + "source": [ + "from arpes.plotting.qt_tool import qt_tool\n", + "from arpes.plotting.basic_tools import path_tool\n", + "from arpes.io import example_data, load_data\n", + "from arpes.endstations.plugin.nexus import NeXusEndstation\n", + "import xarray as xr\n", + "import numpy as np\n", + "from pathlib import Path\n", + "import h5py as h5" + ] + }, + { + "cell_type": "markdown", + "id": "a98808fd-8d13-4cd9-98a0-ab55c8c40f15", + "metadata": {}, + "source": [ + "## Download the data\n", + "First we set the file directory and create it if not already present." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e9658e8f-21e3-445e-b04f-c8657f707fb6", + "metadata": {}, + "outputs": [], + "source": [ + "FDIR = \"TiTe2\"\n", + "! mkdir -p '{FDIR}'" + ] + }, + { + "cell_type": "markdown", + "id": "14597c45-b958-434c-b0ed-f31ad68378bc", + "metadata": {}, + "source": [ + "Since the provided datafile is comparably large (~200MB) it is not directly provided with the example.\n", + "You can download the data for [zero](https://zenodo.org/record/5541490/files/TiTe2_0deg.nxs?download=1) and [60 degree](https://zenodo.org/record/5541490/files/TiTe2_60deg.nxs?download=1) from zenodo. Place the files in the FDIR directory specified in the cell above. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the files with curl." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "58315f02-ae42-4318-abdc-e102e1753290", + "metadata": {}, + "outputs": [], + "source": [ + "! curl -o \"{FDIR}/TiTe2_0deg.nxs\" \"https://zenodo.org/record/5541490/files/TiTe2_0deg.nxs?download=1\"\n", + "! curl -o \"{FDIR}/TiTe2_60deg.nxs\" \"https://zenodo.org/record/5541490/files/TiTe2_60deg.nxs?download=1\"" + ] + }, + { + "cell_type": "markdown", + "id": "ea6ea584-fe25-4af1-ae72-6ae7d7f34830", + "metadata": {}, + "source": [ + "## Load data into a xarray\n", + "Extract the NeXus file into an xArray. In the future, mode advanced loading APIs will be developed, transferring all useful metadata." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3b259695-1f73-4bd1-a1bc-4b5abd0432a6", + "metadata": {}, + "outputs": [], + "source": [ + "h5_TiTe2_0deg = h5.File(f'{FDIR}/TiTe2_0deg.nxs', 'r' )\n", + "meas_TiTe2_0deg = xr.DataArray(\n", + " h5_TiTe2_0deg['entry/data/Photoemission intensity'][:],\n", + " coords={'BE': h5_TiTe2_0deg['entry/data/calculated_Energy'][:],\n", + " 'kx': h5_TiTe2_0deg['entry/data/calculated_kx'][:],\n", + " 'ky': h5_TiTe2_0deg['entry/data/calculated_ky'][:]},\n", + ")\n", + "\n", + "h5_TiTe2_60deg = h5.File(f'{FDIR}/TiTe2_60deg.nxs', 'r' )\n", + "meas_TiTe2_60deg = xr.DataArray(\n", + " h5_TiTe2_60deg['entry/data/Photoemission intensity'][:],\n", + " coords={'BE': h5_TiTe2_60deg['entry/data/calculated_Energy'][:],\n", + " 'kx': h5_TiTe2_60deg['entry/data/calculated_kx'][:],\n", + " 'ky': h5_TiTe2_60deg['entry/data/calculated_ky'][:]},\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "1d7de2d8-025f-4ead-9342-3c40f530b7fe", + "metadata": {}, + "source": [ + "## Visualize 0º data\n", + "You can use the \"Axes\" tab to transpose the volume to obtain the optimal panel arrangement." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a9436bce-4f5d-4f68-9f8b-c0f5ee1ef3d3", + "metadata": {}, + "outputs": [], + "source": [ + "qt_tool(meas_TiTe2_0deg)" + ] + }, + { + "cell_type": "markdown", + "id": "88310069-fb9a-48c4-a490-072118176937", + "metadata": {}, + "source": [ + "## Visualize 60º data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a01b408e-1caf-400c-a72f-0b21d7085916", + "metadata": {}, + "outputs": [], + "source": [ + "qt_tool(meas_TiTe2_60deg)" + ] + }, + { + "cell_type": "markdown", + "id": "7769f64f-1efd-4bd6-a905-a7cfcd9aea20", + "metadata": {}, + "source": [ + "## View the difference between the angles\n", + "Noticed the asymmetry in the electron pockts at the Fermi surface? Let's make it shine!\n", + "We calculate the difference between the two angles and visualize it.\n", + "Unfortunately, there are only linear colorscales available in pyARPES.\n", + "The resulting data resembles the main observation in this [paper](https://arxiv.org/pdf/2107.07158.pdf)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9aa56079-be66-4575-91c9-7bc77213893f", + "metadata": {}, + "outputs": [], + "source": [ + "qt_tool(meas_TiTe2_0deg - meas_TiTe2_60deg)" + ] + }, + { + "cell_type": "markdown", + "id": "6310460a-c58f-49bc-8d64-cfcf87f2fc51", + "metadata": {}, + "source": [ + "## 4D visualization" + ] + }, + { + "cell_type": "markdown", + "id": "c2e62727-32c9-432e-9d25-9d35b4347811", + "metadata": {}, + "source": [ + "We can also test 4D data. The procedure is the same: [download](https://zenodo.org/record/4632481/files/201905_MoTe2.nxs?download=1) the data, convert it to xarray and show it with `qt_tool`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4bf60894-22d3-4034-a808-311f285278bc", + "metadata": {}, + "outputs": [], + "source": [ + "! curl -o \"{FDIR}/MoTe2_dyn.nxs\" \"https://zenodo.org/record/4632481/files/201905_MoTe2.nxs?download=1\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "dda4bc9a-9729-4bd3-9456-a174427e7a3c", + "metadata": {}, + "outputs": [], + "source": [ + "h5_MoTe2_dyn = h5.File(f'{FDIR}/MoTe2_dyn.nxs', 'r')\n", + "meas_MoTe2_dyn = xr.DataArray(\n", + " h5_MoTe2_dyn['entry/data/Photoemission intensity'][:],\n", + " coords={'tpp': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_Tpp'][:]),\n", + " 'BE': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_Energy'][:]),\n", + " 'kx': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_kx'][:]),\n", + " 'ky': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_ky'][:])},\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "e44915a3-e13f-4bb9-a6d5-3af34c113d09", + "metadata": {}, + "source": [ + "At the Fermi energy, you will see an electron pocket appearing close to time zero and disappearing immediately after wards. This is the signature of a dynamical Lifshitz transition, a change in the topology of the Fermi surface. To learn more, read https://www.science.org/doi/10.1126/sciadv.abd9275'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cb0b2144-7ae8-401e-a351-6416098c408a", + "metadata": {}, + "outputs": [], + "source": [ + "qt_tool(meas_MoTe2_dyn)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.4" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/data/mpes/INSTALL.md b/examples/data/mpes/INSTALL.md new file mode 100644 index 000000000..32afc4ce6 --- /dev/null +++ b/examples/data/mpes/INSTALL.md @@ -0,0 +1,49 @@ +# Local install + +This readme guides you through the process of setting up the example pipeline for mpes locally on your working machine. There are two methods available, one is to use a pre-built docker container with all packages installed and the second method is installing the python packages in the local python version. The docker install is easier and recommended. + +## Docker + +### Setup of docker and docker-compose + +If you already have a running docker and docker-compose on your local system you can skip this section. +To setup your local docker on a workstation we recommand using docker desktop, which is a program to provide docker functionality on desktop machines. Please follow their [install instructions](https://docs.docker.com/desktop/#download-and-install). Additionally, you need to install [docker-compose](https://docs.docker.com/compose/install/compose-desktop/). + +### Running of mpes examples + +Please make sure your docker desktop is up and running. +To run the provided examples you just have to execute the command +`docker-compose up` +in the example directory. +This will spin up the docker containers for you and you should be able to access the jupyter hub by clicking on the link at the end of the docker output. + +## Bare-metal install +It is recommended to use a python virtualenv for the installation of the packages so you keep it seperated from your other packages as some of the procedures install specific version of packages. [Here](https://janakiev.com/blog/jupyter-virtual-envs/) is a guide on how to setup a virtualenv and how to make it available in jupyter. + +First the jupyter and required jupyter packages are installed. +``` +pip install --upgrade nodejs +pip install ipywidgets h5glance==0.7 h5grove==0.0.14 \ + jupyterlab[full]==3.2.9 jupyterlab_h5web[full]==1.3.0 punx==0.2.5 + ``` + +In the next step jupyter and its extensions are rebuild. +``` +jupyter lab build +jupyter nbextension enable --py widgetsnbextension +jupyter serverextension enable jupyterlab_h5web +``` + +Now, we are ready to install the mpes related packages. +First, we need the [mpes package](https://github.com/rettigl/mpes) which provides distributed data processing routines for mpes. +`pip install git+https://github.com/rettigl/mpes.git@metadata` + +The next package is the [nomad-parser](https://github.com/nomad-coe/nomad-parser-nexus), which provides reading and writing capabilities for the MPES NeXus files. +`pip install git+https://github.com/nomad-coe/nomad-parser-nexus.git` + +For analysis and visualization we additionally install the [pyArpes package](https://github.com/FAIRmat-Experimental/arpes.git) +`pip install git+https://github.com/FAIRmat-Experimental/arpes.git` + +Now you should be able to start the example notebooks with jupyter lab. To start the jupyter server just execute the command +`jupyter lab` +in the example directory. diff --git a/examples/data/mpes/README.md b/examples/data/mpes/README.md new file mode 100644 index 000000000..6d4941521 --- /dev/null +++ b/examples/data/mpes/README.md @@ -0,0 +1,42 @@ +# Introduction + +This example presents the capabilities of the NOMAD platform to store and standardize multi photoemission spectroscopy (MPES) experimental data. It contains three major examples: + +- Taking a pre-binned file, here stored in a h5 file, and converting it into the standardized MPES NeXus format. There exists a [NeXus application definition for MPES](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) which details the internal structure of such a file. +- Binning of raw data (see [here](https://www.nature.com/articles/s41597-020-00769-8) for additional resources) into a h5 file and consecutively generating a NeXus file from it. +- An analysis example taking data in the NeXus format and employing the [pyA