From a0821e2f3816e963cd6a2282d42bb455b951821c Mon Sep 17 00:00:00 2001 From: rettigl Date: Fri, 14 Mar 2025 22:06:50 +0100 Subject: [PATCH 1/6] update config file to new validation --- tests/data/config_file.json | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/data/config_file.json b/tests/data/config_file.json index c72a308..16b869d 100644 --- a/tests/data/config_file.json +++ b/tests/data/config_file.json @@ -3,8 +3,8 @@ "/ENTRY/DATA[data]/@axes": "@data:dims", "/ENTRY/DATA[data]/AXISNAME_indices[@*_indices]": "@data:*.index", "/ENTRY/DATA[data]/@signal": "data", - "/ENTRY/DATA[data]/data": "@data:data", - "/ENTRY/DATA[data]/data/@units": "@data:data.units", + "/ENTRY/DATA[data]/DATA[data]": "@data:data", + "/ENTRY/DATA[data]/DATA[data]/@units": "@data:data.units", "/ENTRY/DATA[data]/AXISNAME[*]": "@data:*.data", "/ENTRY/DATA[data]/AXISNAME[*]/@units": "@data:*.units" } \ No newline at end of file From 2ceb1d41372a12c363e183e027effe95688893da Mon Sep 17 00:00:00 2001 From: rettigl Date: Wed, 19 Mar 2025 22:34:41 +0100 Subject: [PATCH 2/6] update reference files --- tests/data/example_ibw.nxs | Bin 15240 -> 15240 bytes tests/data/example_ibw_entry.nxs | Bin 15240 -> 15240 bytes tests/data/example_pxp.nxs | Bin 15240 -> 15240 bytes 3 files changed, 0 insertions(+), 0 deletions(-) diff --git a/tests/data/example_ibw.nxs b/tests/data/example_ibw.nxs index f2608fd52bc6db4b079af3dea4ac217c187e29cc..560e46566d970ac2e6dade2112a63de9cb8492d6 100644 GIT binary patch delta 440 zcmeAu?JXXE>RSYo;gMRxzj?xt^GOgKK&a z+%y>qO@nG@(Ad0@Tb^f=#0LRJt<4`b&hr4NgQhWzjA4`I%zGv?S%|O~rRJn27N<^* hWmo0}JDvlgnS1h5^YG0+7B-BNEo68$PqF;M2mr>?TYvxn delta 413 zcmeAu?7$86aN|zZK7#Zmq znClhf7nd07rKFY_ni^VYr^7T%Zs0UdHqkXS(lszrFfz6>H3T9(GfQ(*0}E{fLn{LV zel!z-2I5sO09DTlrH%D0^b8m#i*e0FxKa$wOoFcb!8P3p=41vL5_LnBGem5D$Suz^ z@qoc5i4OvkA6W2g{-be(2h2EQ8pz04Hd)TRXYw!eAVqGV79Iu2B`doA=g`&ig8PX1xZvw4c;7e)Y%a#^$h diff --git a/tests/data/example_ibw_entry.nxs b/tests/data/example_ibw_entry.nxs index 9158bf63ff4d5f7f627bbc795e7445a29ac27cfe..3f8e1286bddebfc7216e1577f11ec38492b58194 100644 GIT binary patch delta 440 zcmeAu? zv9X1zrJ1&Yp_PFFKhz=xC=D_WpLzkPIyNY6tY>JXXE>RUYo;gMRxzj?xt^H(fNOma z+%y>qO@nG@;MjbT`#<+4i4OvdTAM#=oaX^j2Tfxb8N(*anfFX)vJhb}O3g`4EKZ#q h%dX4|c030}Gxy}B=HZ)tENmDjD;V)?o?`ih5dcltT&Vy6 delta 412 zcmeAu?7$86aN|zZK7#Zmq znClhf7nd07rKFY_ni^VYr^7T%Zs4>|HqkXS(lszvFfgz(FtIW+*E6& z+!GHNY?AmOF!_N6&*ncGM|i-DGp2!zjAfJM%zGyPG7nPZ25RA9@BnLMWZ+{EVc=l! kON}TkjxS3sD$dN$o4nUTf3uH;4ddh=mOPuMSbkvy0J5uCqyPW_ diff --git a/tests/data/example_pxp.nxs b/tests/data/example_pxp.nxs index 2d63de435d3ae6ed64c5128a178fb1cee2dc13c3..c8d75d0621f1ceaed8f5b79a2322602312b8ce52 100644 GIT binary patch delta 447 zcmeAu?Bb3@WtcpH(>Tpk*T7iU$Uwo+#LB?j%Fs~H z(!|op!bsb|(8|DoA8L^Tlm;1xPrU$C9UGK3)-yEHGh|>8oGi#KKG}h5x+mOnF{l!9 z{W4jAdwnq6G#Ls_gKB5E!M$0K=N$JYi4OvdTAM#=oaX^j2Tfxb8N(*anfFX)vJhb} oO3g`4EKZ#q%dX4|c0C6~H}~YF=HZ)tENmDj$?|NTV)=y;07}PO1ONa4 delta 419 zcmeAu?!?6_Le4=#)fIemPQOb3=p6IrOS*AjEwXQ z%=HTLi%SgkQc}wdO${xy(_tDWFW@vzGto6P(lszqFfgz(u(UEY(laqJH8wZVHZZg@ zFyKcs5ojP@^#V}!tWerm&qB`t$QGPz$SpoOfNMI!v0`XO6LhQr_j+fT%Nb-y)D2b6 zz`?WGk!L^m!~^!5Bt8gCeqh0~`H#jC9x&sKX&@tG*| Date: Thu, 20 Mar 2025 14:51:32 +0100 Subject: [PATCH 3/6] update examples --- .cspell/custom-dictionary.txt | 2 + ...time-resolved x-ray diffraction data.ipynb | 45 ++++++++++--------- .../nomad/examples/config_file.json | 4 +- .../examples/config_file_delay_scans.json | 24 +++++----- .../nomad/examples/config_file_energies.json | 17 +++---- .../nomad/examples/config_file_peaks.json | 14 +++--- .../examples/config_file_temperatures.json | 15 ++++--- 7 files changed, 65 insertions(+), 56 deletions(-) diff --git a/.cspell/custom-dictionary.txt b/.cspell/custom-dictionary.txt index 2e4c8b3..73d5ae7 100644 --- a/.cspell/custom-dictionary.txt +++ b/.cspell/custom-dictionary.txt @@ -7,6 +7,7 @@ Bessy binarywave bnote caplog +codemirror configfile dataconverter Dobener @@ -14,6 +15,7 @@ dsml Dyna Ecut FEMTOSPEX +FIELDNAME fluence fluences fontawesome diff --git a/src/pynxtools_igor/nomad/examples/Conversion of time-resolved x-ray diffraction data.ipynb b/src/pynxtools_igor/nomad/examples/Conversion of time-resolved x-ray diffraction data.ipynb index e74e239..13aa6f1 100644 --- a/src/pynxtools_igor/nomad/examples/Conversion of time-resolved x-ray diffraction data.ipynb +++ b/src/pynxtools_igor/nomad/examples/Conversion of time-resolved x-ray diffraction data.ipynb @@ -40,7 +40,7 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 70,\n", + " \"instrument/beam/probe/pulse_duration\": 70.0,\n", " \"sample/chemical_formula\": \"GdIr2Si2\",\n", " \"sample/name\": \"GdIr2Si2 single crystal\",\n", "}\n", @@ -57,14 +57,14 @@ " \"metadata\": {\n", " **metadata,\n", " **{\n", - " \"sample/temperature\": temperature,\n", + " \"sample/temperature\": float(temperature),\n", " \"entry_title\": f\"Resolved resonant x-ray diffraction data of GdIr2Si2 at {temperature} K\",\n", " },\n", " },\n", " }\n", "\n", "entry_dict\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -81,7 +81,7 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 70,\n", + " \"instrument/beam/probe/pulse_duration\": 70.0,\n", " \"sample/chemical_formula\": \"GdCo2Si2\",\n", " \"sample/name\": \"GdCo2Si2 single crystal\",\n", "}\n", @@ -98,14 +98,14 @@ " \"metadata\": {\n", " **metadata,\n", " **{\n", - " \"sample/temperature\": temperature,\n", + " \"sample/temperature\": float(temperature),\n", " \"entry_title\": f\"Resolved resonant x-ray diffraction data of GdIr2Si2 at {temperature} K\",\n", " },\n", " },\n", " }\n", "\n", "entry_dict\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -129,7 +129,7 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 70,\n", + " \"instrument/beam/probe/pulse_duration\": 70.0,\n", "}\n", "entry_dict = {}\n", "scans = [\n", @@ -160,7 +160,7 @@ " },\n", " }\n", "\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -184,7 +184,8 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 70,\n", + " \"instrument/beam/probe/pulse_duration\": 70.0,\n", + " \"sample/temperature\": 20.0,\n", "}\n", "entry_dict = {}\n", "scans = [\"GdRh/voigt_area\", \"GdIr/voigt_area\", \"GdCo/voigt1_area_left\"]\n", @@ -207,7 +208,7 @@ " },\n", " }\n", "\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -231,10 +232,10 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 100,\n", + " \"instrument/beam/probe/pulse_duration\": 100.0,\n", " \"sample/chemical_formula\": \"GdIr2Si2\",\n", " \"sample/name\": \"GdIr2Si2 single crystal\",\n", - " \"sample/temperature\": 20,\n", + " \"sample/temperature\": 20.0,\n", "}\n", "entry_dict = {}\n", "scans = [\"correction_2022Jan/GdCo_amp_08\", \"GdRh_ds_030_amp\", \"GdIr_ds_0200_amp\"]\n", @@ -260,7 +261,7 @@ " },\n", " }\n", "\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -277,10 +278,10 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 100,\n", + " \"instrument/beam/probe/pulse_duration\": 100.0,\n", " \"sample/chemical_formula\": \"GdCo2Si2\",\n", " \"sample/name\": \"GdCo2Si2 single crystal\",\n", - " \"sample/temperature\": 20,\n", + " \"sample/temperature\": 20.0,\n", "}\n", "entry_dict = {}\n", "scans = [\"02\", \"04\", \"06\", \"08\", \"12\", \"20\"]\n", @@ -302,7 +303,7 @@ " },\n", " }\n", "\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -319,10 +320,10 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 100,\n", + " \"instrument/beam/probe/pulse_duration\": 100.0,\n", " \"sample/chemical_formula\": \"GdRh2Si2\",\n", " \"sample/name\": \"GdRh2Si2 single crystal\",\n", - " \"sample/temperature\": 20,\n", + " \"sample/temperature\": 20.0,\n", "}\n", "entry_dict = {}\n", "scans = [\"005\", \"010\", \"015\", \"020\", \"030\", \"050\"]\n", @@ -344,7 +345,7 @@ " },\n", " }\n", "\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { @@ -361,10 +362,10 @@ " \"user0/name\": \"Laurenz Rettig\",\n", " \"user0/affiliation\": \"Fritz Haber Institute of the Max Planck Society\",\n", " \"instrument/beam/incident_energy\": 1187.5,\n", - " \"instrument/beam/probe/pulse_duration\": 100,\n", + " \"instrument/beam/probe/pulse_duration\": 100.0,\n", " \"sample/chemical_formula\": \"GdIr2Si2\",\n", " \"sample/name\": \"GdIr2Si2 single crystal\",\n", - " \"sample/temperature\": 20,\n", + " \"sample/temperature\": 20.0,\n", "}\n", "entry_dict = {}\n", "scans = [\"0025\", \"0050\", \"0100\", \"0150\", \"0200\", \"0300\"]\n", @@ -386,7 +387,7 @@ " },\n", " }\n", "\n", - "convert([configfile, infile], \"igor\", \"NXxrd\", outfile, objects=(entry_dict,))" + "convert([configfile, infile], \"igor\", \"NXroot\", outfile, objects=(entry_dict,))" ] }, { diff --git a/src/pynxtools_igor/nomad/examples/config_file.json b/src/pynxtools_igor/nomad/examples/config_file.json index c72a308..16b869d 100644 --- a/src/pynxtools_igor/nomad/examples/config_file.json +++ b/src/pynxtools_igor/nomad/examples/config_file.json @@ -3,8 +3,8 @@ "/ENTRY/DATA[data]/@axes": "@data:dims", "/ENTRY/DATA[data]/AXISNAME_indices[@*_indices]": "@data:*.index", "/ENTRY/DATA[data]/@signal": "data", - "/ENTRY/DATA[data]/data": "@data:data", - "/ENTRY/DATA[data]/data/@units": "@data:data.units", + "/ENTRY/DATA[data]/DATA[data]": "@data:data", + "/ENTRY/DATA[data]/DATA[data]/@units": "@data:data.units", "/ENTRY/DATA[data]/AXISNAME[*]": "@data:*.data", "/ENTRY/DATA[data]/AXISNAME[*]/@units": "@data:*.units" } \ No newline at end of file diff --git a/src/pynxtools_igor/nomad/examples/config_file_delay_scans.json b/src/pynxtools_igor/nomad/examples/config_file_delay_scans.json index 5ff9bc5..66fdb2d 100644 --- a/src/pynxtools_igor/nomad/examples/config_file_delay_scans.json +++ b/src/pynxtools_igor/nomad/examples/config_file_delay_scans.json @@ -12,7 +12,7 @@ "name": "Bessy II", "probe": "x-ray", "type": "Synchrotron X-ray Source", - "mode": "Slicing" + "mode": "Single Bunch" }, "BEAM[beam_probe]": { "distance": 0.0, @@ -32,9 +32,9 @@ "BEAM[beam_pump]": { "distance": 0.0, "distance/@units": "mm", - "incident_energy": "1.55", + "incident_energy": 1.55, "incident_energy/@units": "eV", - "pulse_duration": "['@eln:/ENTRY/Instrument/Beam/Probe/pulse_duration', '50']", + "pulse_duration": "['@eln:/ENTRY/Instrument/Beam/Pump/pulse_duration', '50.']", "pulse_duration/@units": "fs", "incident_polarization": [1, 1, 0, 0], "incident_polarization/@units": "V^2/mm^2", @@ -42,26 +42,28 @@ "fluence/@units": "mJ/cm^2" }, "DETECTOR[detector]": { - "amplifier_type": "APD", - "detector_type": "APD", - "amplifier_voltage": 150, - "amplifier_voltage/@units": "V" + "type": "APD", + "acquisition_mode": "event", + "COLLECTION[detector_parameters]": { + "amplifier_voltage": 150, + "amplifier_voltage/@units": "V" + } } }, "/ENTRY/SAMPLE[sample]": { "description": "['@eln:/ENTRY/Sample/description', '@attrs:sample/chemical_formula']", "name": "['@eln:/ENTRY/Sample/name', '@attrs:sample/name']", "situation": "vacuum", - "SUBSTANCE[substance]/molecular_formula_hill": "['@eln:/ENTRY/Sample/chemical_formula', '@attrs:sample/chemical_formula']", + "chemical_formula": "['@eln:/ENTRY/Sample/chemical_formula', '@attrs:sample/chemical_formula']", "temperature": "@attrs:sample/temperature", "temperature/@units": "K" }, "/ENTRY/DATA[data]/@axes": "@data:dims", "/ENTRY/DATA[data]/@signal": "data", "/ENTRY/DATA[data]/AXISNAME_indices[@*_indices]": "@data:*.index", - "/ENTRY/DATA[data]/data": "@data:data", - "/ENTRY/DATA[data]/data_errors": "@data:data.errors", - "/ENTRY/DATA[data]/data/@units": "@data:data.units", + "/ENTRY/DATA[data]/DATA[data]": "@data:data", + "/ENTRY/DATA[data]/FIELDNAME_errors[data_errors]": "@data:data.errors", + "/ENTRY/DATA[data]/DATA[data]/@units": "@data:data.units", "/ENTRY/DATA[data]/AXISNAME[*]": "@data:*.data", "/ENTRY/DATA[data]/AXISNAME[*]/@units": "@data:*.units" } \ No newline at end of file diff --git a/src/pynxtools_igor/nomad/examples/config_file_energies.json b/src/pynxtools_igor/nomad/examples/config_file_energies.json index 2d319a4..14bc330 100644 --- a/src/pynxtools_igor/nomad/examples/config_file_energies.json +++ b/src/pynxtools_igor/nomad/examples/config_file_energies.json @@ -25,26 +25,27 @@ "incident_polarization/@units": "V^2/mm^2" }, "DETECTOR[detector]": { - "amplifier_type": "APD", - "detector_type": "APD", - "amplifier_voltage": 150, - "amplifier_voltage/@units": "V" + "type": "APD", + "acquisition_mode": "event", + "COLLECTION[detector_parameters]": { + "amplifier_voltage": 150, + "amplifier_voltage/@units": "V" } + } }, "/ENTRY/SAMPLE[sample]": { "description": "['@eln:/ENTRY/Sample/description', '@attrs:sample/chemical_formula']", "name": "['@eln:/ENTRY/Sample/name', '@attrs:sample/name']", "situation": "vacuum", "chemical_formula": "['@eln:/ENTRY/Sample/chemical_formula', '@attrs:sample/chemical_formula']", - "temperature": "20", + "temperature": "@attrs:sample/temperature", "temperature/@units": "K" }, "/ENTRY/DATA[data]/@axes": "@data:dims", "/ENTRY/DATA[data]/@signal": "data", "/ENTRY/DATA[data]/AXISNAME_indices[@*_indices]": "@data:*.index", - "/ENTRY/DATA[data]/data": "@data:data", - "/ENTRY/DATA[data]/data_errors": "@data:data.errors", - "/ENTRY/DATA[data]/data/@units": "@data:data.units", + "/ENTRY/DATA[data]/DATA[data]": "@data:data", + "/ENTRY/DATA[data]/DATA[data]/@units": "@data:data.units", "/ENTRY/DATA[data]/AXISNAME[*]": "@data:*.data", "/ENTRY/DATA[data]/AXISNAME[*]/@units": "@data:*.units" } \ No newline at end of file diff --git a/src/pynxtools_igor/nomad/examples/config_file_peaks.json b/src/pynxtools_igor/nomad/examples/config_file_peaks.json index ea122de..16130fb 100644 --- a/src/pynxtools_igor/nomad/examples/config_file_peaks.json +++ b/src/pynxtools_igor/nomad/examples/config_file_peaks.json @@ -25,10 +25,12 @@ "incident_polarization/@units": "V^2/mm^2" }, "DETECTOR[detector]": { - "amplifier_type": "APD", - "detector_type": "APD", - "amplifier_voltage": 150, - "amplifier_voltage/@units": "V" + "type": "APD", + "acquisition_mode": "event", + "COLLECTION[detector_parameters]": { + "detector_bias": 150, + "detector_bias/@units": "V" + } } }, "/ENTRY/SAMPLE[sample]": { @@ -42,8 +44,8 @@ "/ENTRY/DATA[data]/@axes": "@data:dims", "/ENTRY/DATA[data]/@signal": "data", "/ENTRY/DATA[data]/AXISNAME_indices[@*_indices]": "@data:*.index", - "/ENTRY/DATA[data]/data": "@data:data", - "/ENTRY/DATA[data]/data/@units": "@data:data.units", + "/ENTRY/DATA[data]/DATA[data]": "@data:data", + "/ENTRY/DATA[data]/DATA[data]/@units": "@data:data.units", "/ENTRY/DATA[data]/AXISNAME[*]": "@data:*.data", "/ENTRY/DATA[data]/AXISNAME[*]/@units": "@data:*.units" } \ No newline at end of file diff --git a/src/pynxtools_igor/nomad/examples/config_file_temperatures.json b/src/pynxtools_igor/nomad/examples/config_file_temperatures.json index 7237867..6f9afa8 100644 --- a/src/pynxtools_igor/nomad/examples/config_file_temperatures.json +++ b/src/pynxtools_igor/nomad/examples/config_file_temperatures.json @@ -25,11 +25,13 @@ "incident_polarization/@units": "V^2/mm^2" }, "DETECTOR[detector]": { - "amplifier_type": "APD", - "detector_type": "APD", - "amplifier_voltage": 150, - "amplifier_voltage/@units": "V" + "type": "APD", + "acquisition_mode": "event", + "COLLECTION[detector_parameters]": { + "amplifier_voltage": 150, + "amplifier_voltage/@units": "V" } + } }, "/ENTRY/SAMPLE[sample]": { "description": "['@eln:/ENTRY/Sample/description', '@attrs:sample/chemical_formula']", @@ -42,9 +44,8 @@ "/ENTRY/DATA[data]/@axes": "@data:dims", "/ENTRY/DATA[data]/@signal": "data", "/ENTRY/DATA[data]/AXISNAME_indices[@*_indices]": "@data:*.index", - "/ENTRY/DATA[data]/data": "@data:data", - "/ENTRY/DATA[data]/data_errors": "@data:data.errors", - "/ENTRY/DATA[data]/data/@units": "@data:data.units", + "/ENTRY/DATA[data]/DATA[data]": "@data:data", + "/ENTRY/DATA[data]/DATA[data]/@units": "@data:data.units", "/ENTRY/DATA[data]/AXISNAME[*]": "@data:*.data", "/ENTRY/DATA[data]/AXISNAME[*]/@units": "@data:*.units" } \ No newline at end of file From b27e10e13d2beb5932ab7a72ec4a9f5aa5ec52f9 Mon Sep 17 00:00:00 2001 From: rettigl Date: Thu, 20 Mar 2025 18:22:21 +0100 Subject: [PATCH 4/6] update reference files again --- tests/data/example_ibw.nxs | Bin 15240 -> 15240 bytes tests/data/example_ibw_entry.nxs | Bin 15240 -> 15240 bytes tests/data/example_pxp.nxs | Bin 15240 -> 15240 bytes 3 files changed, 0 insertions(+), 0 deletions(-) diff --git a/tests/data/example_ibw.nxs b/tests/data/example_ibw.nxs index 560e46566d970ac2e6dade2112a63de9cb8492d6..c5887cf3e4a6f52bc0aa412c700430649c0c23cf 100644 GIT binary patch delta 150 zcmeAu?5@) tGBDtuypU6x4^?LJFV3x8Fr5rylRt7Op&9*xYdJ!J45ot3C%6yj0|52mDi#0$ delta 150 zcmeAu?5@) sGBDtuypmIz4^?I|6W3NQm`(<<$sakC(2V}TwI88C22;W27u*Z<0oR!+p8x;= diff --git a/tests/data/example_pxp.nxs b/tests/data/example_pxp.nxs index c8d75d0621f1ceaed8f5b79a2322602312b8ce52..d4426493d1ef24d675d47e97522684ac68848004 100644 GIT binary patch delta 150 zcmeAu?n>AF9k`DXz0zFr5rylLa}I(2Q2#-j7fqgQ;M%1W$oJ0HDeya{vGU delta 150 zcmeAu?n>AF9k`DXz0zFr5rylLa}I(2Q2#-j7fqgQ;M%1W$oJ0I#(sqW}N^ From f9b90f25771259bf20916ee104ebbd65cbce09bf Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 20 Mar 2025 18:38:14 +0100 Subject: [PATCH 5/6] do not run NOMAD tests for python 3.9 --- .github/workflows/pytest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/pytest.yml b/.github/workflows/pytest.yml index 729c48a..d8b3ba3 100644 --- a/.github/workflows/pytest.yml +++ b/.github/workflows/pytest.yml @@ -30,7 +30,7 @@ jobs: run: | curl -LsSf https://astral.sh/uv/install.sh | sh - name: Install nomad - if: "${{ matrix.python_version != '3.8'}}" + if: "${{ matrix.python_version != '3.8' && matrix.python_version != '3.9'}}" run: | uv pip install nomad-lab[infrastructure]@git+https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR.git - name: Install package From 769b0a2a2c3d7c4594deac675055d47c53328155 Mon Sep 17 00:00:00 2001 From: Lukas Pielsticker <50139597+lukaspie@users.noreply.github.com> Date: Thu, 20 Mar 2025 18:42:12 +0100 Subject: [PATCH 6/6] update CITATION for new release --- CITATION.cff | 80 ++++++++++++++++++++++++++-------------------------- 1 file changed, 40 insertions(+), 40 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index 3b1d51e..042b974 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -1,41 +1,41 @@ -cff-version: 1.2.0 -title: 'pynxtools-igor: A pynxtools reader plugin for Wavemetrics Igor Pro data' -version: 0.1.0 -message: - If you use this software, please cite it using the - metadata from this file. -type: software -authors: - - given-names: Florian - family-names: Dobener - orcid: 'https://orcid.org/0000-0003-1987-6224' - - given-names: Laurenz - family-names: Rettig - orcid: 'https://orcid.org/0000-0002-0725-6696' - - given-names: Lukas - family-names: Pielsticker - orcid: 'https://orcid.org/0000-0001-9361-8333' - -doi: TODO -repository-code: 'https://github.com/FAIRmat-NFDI/pynxtools-igor' -url: TODO -keywords: - - Wavemetrics - - Igor Pro - - NOMAD - - pynxtools - - NeXus -abstract: - pynxtools-igor is a free, and open-source data software for converting data stored - with Wavemetrics [Igor Pro](https://www.wavemetrics.com/) into the [NeXus](https://www.nexusformat.org/) - format. It is implemented as a plugin for [pynxtools](https://github.com/FAIRmat-NFDI/pynxtools) and - allows to read, translate, and standardize data from Igor Pro binary waves and packed experiment files. - Depending on the domain of data, pynxtools allows to ensure compliance with various NeXus application - definitions. - - pynxtools-igor is developed both as a standalone reader and as a tool within NOMAD, an open-source data - management platform for materials science ((https://nomad-lab.eu/nomad-lab/). - - The work is funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 460197019 (FAIRmat) - (https://gepris.dfg.de/gepris/projekt/460197019?language=en). +cff-version: 1.2.0 +title: 'pynxtools-igor: A pynxtools reader plugin for Wavemetrics Igor Pro data' +version: 0.1.1 +message: + If you use this software, please cite it using the + metadata from this file. +type: software +authors: + - given-names: Florian + family-names: Dobener + orcid: 'https://orcid.org/0000-0003-1987-6224' + - given-names: Laurenz + family-names: Rettig + orcid: 'https://orcid.org/0000-0002-0725-6696' + - given-names: Lukas + family-names: Pielsticker + orcid: 'https://orcid.org/0000-0001-9361-8333' + +doi: TODO +repository-code: 'https://github.com/FAIRmat-NFDI/pynxtools-igor' +url: TODO +keywords: + - Wavemetrics + - Igor Pro + - NOMAD + - pynxtools + - NeXus +abstract: + pynxtools-igor is a free, and open-source data software for converting data stored + with Wavemetrics [Igor Pro](https://www.wavemetrics.com/) into the [NeXus](https://www.nexusformat.org/) + format. It is implemented as a plugin for [pynxtools](https://github.com/FAIRmat-NFDI/pynxtools) and + allows to read, translate, and standardize data from Igor Pro binary waves and packed experiment files. + Depending on the domain of data, pynxtools allows to ensure compliance with various NeXus application + definitions. + + pynxtools-igor is developed both as a standalone reader and as a tool within NOMAD, an open-source data + management platform for materials science ((https://nomad-lab.eu/nomad-lab/). + + The work is funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 460197019 (FAIRmat) + (https://gepris.dfg.de/gepris/projekt/460197019?language=en). license: Apache-2.0 \ No newline at end of file