Deploying to gh-pages from @ 299d789 🚀

Author: jan-janssen

.buildinfo

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+# Sphinx build info version 1
+# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: 4d136dd51fdabc0097318a53b793da44
+tags: 645f666f9bcd5a90fca523b33c5a78b7

adis_tools/src/adis_tools/__init__.py .nojekylladis_tools/src/adis_tools/__init__.py renamed to .nojekyll

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+\newcommand{\domainSize}{${DOMAINSIZE}}
+\newcommand{\numDofs}{${NUMDOFS}}
+\newcommand{\plotDataPath}{${PLOTDATAPATH}}

README.html

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+"""
+$ pvbatch postprocessing.py -h
+"""
+
+import sys
+import argparse
+from paraview.simple import (
+    PlotOverLine,
+    PVDReader,
+    SaveData,
+    UpdatePipeline,
+)
+
+
+def main(args):
+    pvd_file = args.pvd
+    source = PVDReader(registrationName="poisson.pvd", FileName=[pvd_file])
+    source.PointArrays = [args.field]
+    UpdatePipeline()
+
+    (xmin, xmax, ymin, ymax, zmin, zmax) = source.GetDataInformation().GetBounds()
+    # init the 'Line' selected for 'Source'
+    plotOverLine1 = PlotOverLine(
+        registrationName="PlotOverLine1", Input=source, Source="Line"
+    )
+    plotOverLine1.Source.Point1 = [xmin, ymin, zmin]
+    plotOverLine1.Source.Point2 = [xmax, ymax, zmax]
+    UpdatePipeline()
+
+    # save data
+    SaveData(
+        args.csv,
+        proxy=plotOverLine1,
+        ChooseArraysToWrite=1,
+        PointDataArrays=["arc_length", args.field, "vtkValidPointMask"],
+    )
+
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser(
+        prog=f"pvbatch {__file__}",
+        description="Plots the solution over a line and writes the data to file.",
+        usage="%(prog)s [options] pvd csv",
+    )
+    parser.add_argument("pvd", type=str, help="The source pvd filepath.")
+    parser.add_argument("csv", type=str, help="The target csv filepath.")
+    parser.add_argument(
+        "--field",
+        type=str,
+        default="u",
+        help="Field variable to plot (default: u)",
+    )
+    args = parser.parse_args(sys.argv[1:])
+    main(args)

_downloads/0e02e07d859c81f2c61d7ccfd9eb429a/macros.tex.template

@@ -1,11 +1,9 @@
 channels:
 - conda-forge
 dependencies:
-- python=3.12
-- pyiron_base=0.11.7
-- qe=7.2
-- qe-tools=2.0.0
 - ase=3.24.0
 - matplotlib=3.10.1
 - xmlschema=3.4.3
-- jobflow=0.1.19
+- optimade=1.2.3
+- qe=7.2
+- qe-tools=2.0.0

_downloads/10bc4abf7c38577d6f29c14e69dc9484/postprocessing.py

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+def add_x_and_y(x, y):
+    z = x + y
+    return {"x": x, "y": y, "z": z}
+
+
+def add_x_and_y_and_z(x, y, z):
+    w = x + y + z
+    return w

environment.yml …b8b7046fe52f5b24e2f3a/environment_qe.ymlenvironment.yml renamed to _downloads/236a3f7d8b0b8b7046fe52f5b24e2f3a/environment_qe.yml environment.yml renamed to _downloads/236a3f7d8b0b8b7046fe52f5b24e2f3a/environment_qe.yml

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+{
+  "nodes": {
+    "0": "quantum_espresso_workflow.get_bulk_structure",
+    "1": "quantum_espresso_workflow.calculate_qe",
+    "2": "quantum_espresso_workflow.generate_structures",
+    "3": "quantum_espresso_workflow.calculate_qe",
+    "4": "quantum_espresso_workflow.calculate_qe",
+    "5": "quantum_espresso_workflow.calculate_qe",
+    "6": "quantum_espresso_workflow.calculate_qe",
+    "7": "quantum_espresso_workflow.calculate_qe",
+    "8": "quantum_espresso_workflow.plot_energy_volume_curve",
+    "9": "Al",
+    "10": 4.05,
+    "11": true,
+    "12": "mini",
+    "13": "python_workflow_definition.shared.get_dict",
+    "14": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"},
+    "15": [3, 3, 3],
+    "16": "vc-relax",
+    "17": 0.02,
+    "18": [0.9, 0.95, 1.0, 1.05, 1.1],
+    "19": "strain_0",
+    "20": "python_workflow_definition.shared.get_dict",
+    "21": "scf",
+    "22": "strain_1",
+    "23": "python_workflow_definition.shared.get_dict",
+    "24": "strain_2",
+    "25": "python_workflow_definition.shared.get_dict",
+    "26": "strain_3",
+    "27": "python_workflow_definition.shared.get_dict",
+    "28": "strain_4",
+    "29": "python_workflow_definition.shared.get_dict",
+    "30": "python_workflow_definition.shared.get_list",
+    "31": "python_workflow_definition.shared.get_list"
+  },
+  "edges": [
+    {"tn": 0, "th": "element", "sn": 9, "sh": null},
+    {"tn": 0, "th": "a", "sn": 10, "sh": null},
+    {"tn": 0, "th": "cubic", "sn": 11, "sh": null},
+    {"tn": 1, "th": "working_directory", "sn": 12, "sh": null},
+    {"tn": 13, "th": "structure", "sn": 0, "sh": null},
+    {"tn": 13, "th": "pseudopotentials", "sn": 14, "sh": null},
+    {"tn": 13, "th": "kpts", "sn": 15, "sh": null},
+    {"tn": 13, "th": "calculation", "sn": 16, "sh": null},
+    {"tn": 13, "th": "smearing", "sn": 17, "sh": null},
+    {"tn": 1, "th": "input_dict", "sn": 13, "sh": null},
+    {"tn": 2, "th": "structure", "sn": 1, "sh": "structure"},
+    {"tn": 2, "th": "strain_lst", "sn": 18, "sh": null},
+    {"tn": 3, "th": "working_directory", "sn": 19, "sh": null},
+    {"tn": 20, "th": "structure", "sn": 2, "sh": "s_0"},
+    {"tn": 20, "th": "pseudopotentials", "sn": 14, "sh": null},
+    {"tn": 20, "th": "kpts", "sn": 15, "sh": null},
+    {"tn": 20, "th": "calculation", "sn": 21, "sh": null},
+    {"tn": 20, "th": "smearing", "sn": 17, "sh": null},
+    {"tn": 3, "th": "input_dict", "sn": 20, "sh": null},
+    {"tn": 4, "th": "working_directory", "sn": 22, "sh": null},
+    {"tn": 23, "th": "structure", "sn": 2, "sh": "s_1"},
+    {"tn": 23, "th": "pseudopotentials", "sn": 14, "sh": null},
+    {"tn": 23, "th": "kpts", "sn": 15, "sh": null},
+    {"tn": 23, "th": "calculation", "sn": 21, "sh": null},
+    {"tn": 23, "th": "smearing", "sn": 17, "sh": null},
+    {"tn": 4, "th": "input_dict", "sn": 23, "sh": null},
+    {"tn": 5, "th": "working_directory", "sn": 24, "sh": null},
+    {"tn": 25, "th": "structure", "sn": 2, "sh": "s_2"},
+    {"tn": 25, "th": "pseudopotentials", "sn": 14, "sh": null},
+    {"tn": 25, "th": "kpts", "sn": 15, "sh": null},
+    {"tn": 25, "th": "calculation", "sn": 21, "sh": null},
+    {"tn": 25, "th": "smearing", "sn": 17, "sh": null},
+    {"tn": 5, "th": "input_dict", "sn": 25, "sh": null},
+    {"tn": 6, "th": "working_directory", "sn": 26, "sh": null},
+    {"tn": 27, "th": "structure", "sn": 2, "sh": "s_3"},
+    {"tn": 27, "th": "pseudopotentials", "sn": 14, "sh": null},
+    {"tn": 27, "th": "kpts", "sn": 15, "sh": null},
+    {"tn": 27, "th": "calculation", "sn": 21, "sh": null},
+    {"tn": 27, "th": "smearing", "sn": 17, "sh": null},
+    {"tn": 6, "th": "input_dict", "sn": 27, "sh": null},
+    {"tn": 7, "th": "working_directory", "sn": 28, "sh": null},
+    {"tn": 29, "th": "structure", "sn": 2, "sh": "s_4"},
+    {"tn": 29, "th": "pseudopotentials", "sn": 14, "sh": null},
+    {"tn": 29, "th": "kpts", "sn": 15, "sh": null},
+    {"tn": 29, "th": "calculation", "sn": 21, "sh": null},
+    {"tn": 29, "th": "smearing", "sn": 17, "sh": null},
+    {"tn": 7, "th": "input_dict", "sn": 29, "sh": null},
+    {"tn": 30, "th": "0", "sn": 3, "sh": "volume"},
+    {"tn": 30, "th": "1", "sn": 4, "sh": "volume"},
+    {"tn": 30, "th": "2", "sn": 5, "sh": "volume"},
+    {"tn": 30, "th": "3", "sn": 6, "sh": "volume"},
+    {"tn": 30, "th": "4", "sn": 7, "sh": "volume"},
+    {"tn": 8, "th": "volume_lst", "sn": 30, "sh": null},
+    {"tn": 31, "th": "0", "sn": 3, "sh": "energy"},
+    {"tn": 31, "th": "1", "sn": 4, "sh": "energy"},
+    {"tn": 31, "th": "2", "sn": 5, "sh": "energy"},
+    {"tn": 31, "th": "3", "sn": 6, "sh": "energy"},
+    {"tn": 31, "th": "4", "sn": 7, "sh": "energy"},
+    {"tn": 8, "th": "energy_lst", "sn": 31, "sh": null}
+  ]
+}

_downloads/2733b71b8b860a0550ebcfb326aabf3a/simple_workflow.py

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+channels:
+  - conda-forge
+dependencies:
+  - gmsh=4.6.0=hd134328_0
+  - meshio=5.0.5=pyhd8ed1ab_0

_downloads/4e50b332423ddf7c6ac6a8f369748242/workflow_qe.json

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+channels:
+  - conda-forge
+dependencies:
+  - fenics=2019.1.0=py39hf3d152e_26