GR: Plotting with Python or Julia - Scientific IT-Systems

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GR: Plotting with Python or Julia

July 11th – 17th, 2016 Scientific Computing with Python • Austin, Texas | Josef Heinen | @josef_heinen

http://goo.gl/XQsXhi

The main ideas behind GR ✓ procedural graphics backend (completely written in C)
 ➟ presentation of continuous

✓ significantly improve the performance of existing Matplotlib applications ✓ create plots containing both 2D and 3D graphics elements (from different packages) ✓ produce video contents on the fly by adding a single line of code
 ➟ no need to import an animation module or write extra code July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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July 11th – 17th, 2016

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Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… with Matplotlib’s new colormaps

0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47

magma plasma inferno viridis terrain seismic rainbow ocean gnuplot2 gnuplot cubehelix CMRmap coolwarm bwr brg afmhot gist_stern gist_rainbow gist_ncar gist_heat gist_earth winter summer spring spectral pink jet hsv hot gray copper cool bone autumn pilatus brownscale flame redscale magentascale bluescale cyanscale greenscale geologic rainbowlike glowing grayscale temperature uniform

5 Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems July 11th – 17th, 2016

Use GR as a MATLAB–like plot interface Advanced LIGO WHITENED strain ) z += 0.05 * Z .* G .* rand((128, 128)) end

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… or 3D (iso surface) using GR inline("mov") Ψv = calculate_electronic_density(3, 2, 0) for alpha in 30:210 isosurface(Ψv, isovalue=0.25, rotation=alpha) end

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Mix 2D and 3D scenes and create video content on the fly

jlgr

GR3

GR

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Use GR with Interact using Interact using GR inline() z = peaks() maps = Dict(“gnuplot"=>39, “viridis"=>44, "inferno"=>45) @manipulate for θ=20:1:70, Φ=20:1:70, cmap=radiobuttons([“gnuplot", “viridis", "inferno"]) surface(z, rotation=θ, tilt=Φ, colormap=maps[cmap]) end July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… or with JavaScript JavaScript

GR can be transpiled to JS ➟ gr.js
 (Emscripten: LLVM–to–JavaScript compiler) ➟ call GR functions from JS




July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Use GR with Gtk … function paint(w) ctx = Gtk.getgc(w) Gtk.show_text(ctx, "Contour Plot using Gtk ...") ENV["GKS_WSTYPE"] = "142" ENV["GKSconid"] = @sprintf("%lu", UInt64(ctx.ptr)) … x, y, z = gridit(xd, yd, zd, 200, 200) h = linspace(-0.5, 0.5, 20) surface(x, y, z, 5) contour(x, y, h, z, 0) polymarker(xd, yd) axes(0.25, 0.25, -2, -2, 2, 2, 0.01) end win = @Window("Gtk") canvas = @Canvas(600, 450) Gtk.push!(win, canvas) Gtk.draw(paint, canvas) Gtk.showall(win) … Gtk.gtk_main()

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… or with PyQt / PySide class GrWidget(QtGui.QWidget): def __init__(self): QtGui.QWidget.__init__(self) self.setup_ui(self) self.rubberband = QtGui.QRubberBand(QtGui.QRubberBand.Rectangle, self) self.setMouseTracking(True) environ["GKS_WSTYPE"] = "381" … def paintEvent(self, ev): self.painter.begin(self) if have_pyside: environ['GKSconid'] = "%x!%x" % ( long(shiboken.getCppPointer(self)[0]), long(shiboken.getCppPointer(self.painter)[0])) else: environ["GKSconid"] = "%x!%x" % (unwrapinstance(self), unwrapinstance(self.painter)) draw() self.painter.end() app = QtGui.QApplication(argv) win = GrWidget() win.show() exit(app.exec_())

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Use GR in Atom …

✓ powerful IDE ✓ syntax highlighting ✓ command completion ✓ inline graphics

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… or in iTerm2

✓ terminal emulator for macOS ✓ syntax highlighting ✓ command completion ✓ inline graphics

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Render molecules … gr.setviewport(0, 1, 0, 1) gr3.setbackgroundcolor(1, 1, 1, 1) for angle in range(360): gr.clearws() gr3.clear() gr3.drawmolecule('data/dna.xyz', bond_delta=2, tilt=45, rotation=angle) gr3.drawimage(0, 1, 0, 1, 1000, 1000, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr.text(0.15, 0.95, "DNA rendered using gr3.drawmolecule") gr.textext(0.15, 0.875, "\\alpha=%2d" % angle) gr.updatews()

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… and export a POV–Ray scene

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Render spins gr.setviewport(0, 1, 0, 1) gr3.setbackgroundcolor(1, 1, 1, 1) gr3.cameralookat(0, -60, 35, 0, -2, 0, 0, 2, 0) for positions, directions, colors in … gr.clearws() gr3.clear() gr3.drawspins(positions, directions, colors) gr3.drawimage(0, 1, 0, 1, 1000, 1000, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr.updatews() gr3.export('spins.html', 1000, 1000)

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Demos

✓ GR interoperability example ✓ interactive widget demo for a simple surface plot ✓ visualizing atomic orbitals in a Jupyter notebook ✓ use GR to visualize MRI data in an interactive notebook

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Programs using GR: pyMolDyn

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… GR as a backend for Plots.jl julia> using Plots julia> gr() Plots.GRBackend()

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July 11th – 17th, 2016

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VoicePart

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Current Activities ✓ near completion of a “fully–featured” GR distribution for Windows based on the MinGW–w64 toolchain ✓ improve the build and deployment process (self–contained GR packages) ✓ provide more (MATLAB–like) convenience functions ✓ proof–of–concept for an in–browser JavaScript–based GR interactive renderer (based on gr.js)

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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What’s next? IPython

QtTerm

C / C++ ... GR3

GR

W IP

off-screen rendering

socket
 communication

direct rendering

JavaScript
 generation

POV-Ray
 generation

QtTerm

✓ plattform–independent

Browser Qt

WebGL

✓ interactive (zoom, pan, 
 pick data, …)

OpenGL (WGL / CGL / GLX)

GKS

POV-Ray

EGS ✓ based on ModernGL

W IP

✓ stand–alone viewer
 (C++, Qt 5.7)

Swift

PyPy

GKS logical device drivers

gksqt

wx

X11

Quartz

GKSTerm

Win32

Cairo

PNG

N ew

Qt

X11

TikZ

LATEX

PDF

MOV

PS

0MQ

SVG

OpenGL

EGS ...

✓ extensibility using plugins ✓ combines 2D and 3D

HTML5

✓ high–performance rendering ✓ GKS driver

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Why EGS? … because performance matters! E.g. for the visualization of Micro Swimmers …

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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… or for the visualization of Skyrmion formations

July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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Thank you for your attention Questions? Contact: [email protected]
 @josef_heinen

Thanks to: Florian Rhiem, Ingo Heimbach, Christian Felder, David Knodt, Jörg Winkler, Fabian Beule, Philip Klinkhammer, Marvin Goblet, Daniel Kaiser, et al. July 11th – 17th, 2016

Josef Heinen, Forschungszentrum Jülich, Peter Grünberg Institute, Scientific IT Systems

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