diff --git a/fig/logos/logos.tex b/fig/logos/logos.tex
index 75560a89450d4c72bc8be1ef90312ee567372d12..7bca6f4be0246c6ac1b00bc4dc93b336b686e608 100644
--- a/fig/logos/logos.tex
+++ b/fig/logos/logos.tex
@@ -123,7 +123,7 @@
\endgroup
}
-% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% % ktikz path-adapated code
% % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% \newcommand{\logoPython}{%
diff --git a/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_01-default_ktikz.pdf b/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_01-default_ktikz.pdf
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@@ -0,0 +1,241 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% Notes:
+% This tikz file is meant for KtikZ output.
+% 1) In KtikZ, set template path: /home/johannes/pgi/thesis/master-thesis/doc/src/fig/ktikz_template.tpl
+% 2) Export to pdf.
+% 3) In document, insert with \includegraphics[width=1.0\textwidth]{../fig/mypath/mytikzpic.pdf}
+%
+% This simplifies scaling issues.
+%
+% For poster A0, encountered incorrect scaling.
+% Tried resolution by replacing all units with unitless (=pt, apparently).
+% Conversion table:
+% - 1 pt -> 1 (pt)
+% - 1 cm -> 28.45274 (pt)
+% - 1 em -> 10.00002 (pt)
+% - Exceptions:
+% - 1 em -> 0.35 IF EITHER node coord (0,2em) OR node rel. positioning (['right=2em of] --> (0,.7), ...[right=0.7 of])
+% - x\textwidth -> 100*x pt
+%
+% Unit conversion did not resolve scaling issue. Instead, exported to pdf and included that as a graphic.
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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+ scale=0.75, transform shape, %font=\ttfamily,
+ uses/.style={-{angle 60},line width=2,dashed},
+% auto
+ ]
+
+
+
+
+ % primary surrogate, target is potential (KKR)
+\draw node[/box/active,v] (atoms) {Atomic Features\\\( A = \{ \vec{r}_i, a_i, \vec{G}, \vec{S}_i, \dots \}\)};
+ % \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textit{Ab initio} method\\\textbf{KKR-GF} \faGears};
+ % \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textbf{Simulator}\\\logoAiida -- KKRimp\,\logoKKRimpCircledXTwo};
+ \draw node[/box/active,v] (dft) [right=.7 of atoms] {{\footnotesize\textbf{First-Principles Simulator}}\\\logoJuDFT Codes};
+ \draw node[/box/active,v] (primary) [right=.7 of dft] {Primary Output\\ \(n(\vec{r})\), \(V(\vec{r})\)};
+ \draw node[/box/active,v] (secondary) [right=.7 of primary] {Secondary Output\\ \(E_{tot}\), DOS, \(J_{ij}\)'s, \(\dots\)};
+% E_tot ausgelassen; E(k) = bandstructure, D(E) = DOS
+ \draw node[/box/active,v] (tertiary) [right=.7 of secondary] {Tertiary Output\\ \(T_c\), \(\vec{S}_i\)'s, \(\dots\)};
+% sigma = elastic moduli, delta G_f^0 = formation energy, topological invariant ausgelassen, T_c supercond crit temp
+ \draw[/arr/active] (atoms) -- (dft);
+ \draw[/arr/active] (dft) -- (primary);
+ \draw[/arr/active] (primary) -- (secondary);
+ \draw[/arr/active] (secondary) -- (tertiary);
+ %
+ \draw node[/box/ml,v] (representation) [below=.7 of atoms] {Representation\\\(\ket{A;\lambda\mu}\)};
+
+% note: we draw surrogate-2 & env first cause need arrow rep-surr-2 to lie below surr-1
+
+% surrogate-2 (secondary)
+ \draw node[/box/ml2,v] (surrogate-2) [below=.7 of secondary] {Secondary Emulator\\ {\footnotesize\textit{Magnetic properties}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
+ \draw node[/box/active,v] (spirit) [below=.7 of tertiary] {Multiscale simulator\\\logoAiida\hspace{-0.3em}-Spirit\,\logoSpiritCircledXTwo};
+ \begin{scope}[transform canvas={yshift=-7}]
+ \draw[/arr/ml2] (surrogate-2) -- (spirit);
+ \end{scope}
+
+% surrogate-1 (primary)
+ \draw node[/box/ml,v] (surrogate-1) [below=.7 of primary] {\textbf{Primary Emulator}\\{\scriptsize{\textit{Charge density, potential}}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
+ \draw[/arr/ml] (atoms) -- (representation);
+ % \draw[/arr/active] (atoms) |- (surrogate);
+ \begin{scope}[transform canvas={yshift=-7}]
+ % shift arrow st surrogate input arrows not overlaid
+ % \draw[/arr/ml2] (representation) -- (surrogate-2) node[midway,right=-4.4,yshift=-6.0] {\textit{\textcolor{mint}{invariant}}};
+ \draw[/arr/mlUnderpassOut] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-6.0] {\textit{\textcolor{mint}{invariant}}};
+ \draw[/arr/mlUnderpassIn] (surrogate-1) -- (surrogate-2);
+ \end{scope}
+ \begin{scope}[transform canvas={yshift=7}]
+ % shift arrow st surrogate input arrows not overlaid
+ \draw[/arr/ml] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-7.5] {\textit{\textcolor{mint}{equivariant}}};
+ \end{scope}
+ % \draw[/arr/active] (dft) -- (surrogate-1) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
+ \begin{scope}[transform canvas={xshift=-18}]
+ \draw[/arr/active] (primary) -- (surrogate-1) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
+ \end{scope}
+ \draw[/arr/mlUnderpassOut] [color=mint] (surrogate-1) -- (primary);
+ %
+ \node[above=.7 of dft, minimum height=0] (dummypreserveheight) {}; % for arrow above in 6-kkr
+ \draw[/arr/mlUnderpassIn] (primary.north) -- ++(0,.7) -| (dft) node[midway,right=0.3,yshift=-10] {\textit{\textcolor{mint}{\logoAiida feedback}}};
+%
+%\draw[/arr/active] (primary) -- (surrogate-2) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
+ \begin{scope}[transform canvas={xshift=-0}]
+ \draw[/arr/active] (secondary) -- (surrogate-2) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
+ \end{scope}
+
+
+% % poster block text - Block - The Idea
+% % for now, not inserted here put directly in document via textblock env.
+% \node[text width=4cm] at (13,-2) {};
+
+\end{tikzpicture}
\ No newline at end of file
diff --git a/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.pdf b/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.pdf
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diff --git a/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.tikz b/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.tikz
new file mode 100644
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@@ -0,0 +1,257 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% Notes:
+% This tikz file is meant for KtikZ output.
+% 1) In KtikZ, set template path: /home/johannes/pgi/thesis/master-thesis/doc/src/fig/ktikz_template.tpl
+% 2) Export to pdf.
+% 3) In document, insert with \includegraphics[width=1.0\textwidth]{../fig/mypath/mytikzpic.pdf}
+%
+% This simplifies scaling issues.
+%
+% For poster A0, encountered incorrect scaling.
+% Tried resolution by replacing all units with unitless (=pt, apparently).
+% Conversion table:
+% - 1 pt -> 1 (pt)
+% - 1 cm -> 28.45274 (pt)
+% - 1 em -> 10.00002 (pt)
+% - Exceptions:
+% - 1 em -> 0.35 IF EITHER node coord (0,2em) OR node rel. positioning (['right=2em of] --> (0,.7), ...[right=0.7 of])
+% - x\textwidth -> 100*x pt
+%
+% Unit conversion did not resolve scaling issue. Instead, exported to pdf and included that as a graphic.
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\tikzstyle{v}=[node distance=48.79223]
+\tikzstyle{h}=[node distance=113.811]
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+\usetikzlibrary{arrows.meta}
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+\pgfsetlayers{main,higher,highest}
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+ inner sep=0.5em,
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+ minimum height=3em
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+ % draw = node outline color
+ % comment out draw: no outline
+ % draw=fzjblue,%#1!80!black,
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+ % % with overhead lighting overlay effect
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+ color=helmholtzhighlight!50!mint,
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+}
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+
+\begin{tikzpicture}[
+ scale=0.75, transform shape, %font=\ttfamily,
+ uses/.style={-{angle 60},line width=2,dashed},
+% auto
+ ]
+
+
+
+
+ % primary surrogate, target is potential (KKR)
+\draw node[/box/active,v] (atoms) {Atomic Features\\\( A = \{ \vec{r}_i, a_i, \vec{G}, \vec{S}_i, \dots \}\)};
+ % \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textit{Ab initio} method\\\textbf{KKR-GF} \faGears};
+ % \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textbf{Simulator}\\\logoAiida -- KKRimp\,\logoKKRimpCircledXTwo};
+ \draw node[/box/active,v] (dft) [right=.7 of atoms] {{\footnotesize\textbf{First-Principles Simulator}}\\\logoJuDFT Codes};
+ \draw node[/box/active,v] (primary) [right=.7 of dft] {Primary Output\\ \(n(\vec{r})\), \(V(\vec{r})\)};
+ \draw node[/box/active,v] (secondary) [right=.7 of primary] {Secondary Output\\ \(E_{tot}\), DOS, \(J_{ij}\)'s, \(\dots\)};
+% E_tot ausgelassen; E(k) = bandstructure, D(E) = DOS
+ \draw node[/box/active,v] (tertiary) [right=.7 of secondary] {Tertiary Output\\ \(T_c\), \(\vec{S}_i\)'s, \(\dots\)};
+% sigma = elastic moduli, delta G_f^0 = formation energy, topological invariant ausgelassen, T_c supercond crit temp
+ \draw[/arr/active] (atoms) -- (dft);
+ \draw[/arr/active] (dft) -- (primary);
+ \draw[/arr/active] (primary) -- (secondary);
+ \draw[/arr/active] (secondary) -- (tertiary);
+ %
+ \draw node[/box/ml1,v] (representation) [below=.7 of atoms] {\textbf{Representation}\\\(\ket{A;\lambda\mu}\)};
+
+% note: we draw surrogate-2 & env first cause need arrow rep-surr-2 to lie below surr-1
+
+% surrogate-2 (secondary)
+ \draw node[/box/ml1,v] (surrogate-2) [below=.7 of secondary] {\textbf{Secondary Emulator}\\ {\footnotesize\textit{Magnetic properties}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
+ \draw node[/box/active,v] (spirit) [below=.7 of tertiary] {Multiscale simulator\\\logoAiida\hspace{-0.3em}-Spirit\,\logoSpiritCircledXTwo};
+ \begin{scope}[transform canvas={yshift=-7}]
+ \draw[/arr/ml1] (surrogate-2) -- (spirit);
+ \end{scope}
+
+% surrogate-1 (primary)
+ \draw node[/box/ml2,v] (surrogate-1) [below=.7 of primary] {\textbf{Primary Emulator}\\{\scriptsize{\textit{Charge density, potential}}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
+ \draw[/arr/ml1] (atoms) -- (representation);
+ % \draw[/arr/active] (atoms) |- (surrogate);
+ \begin{scope}[transform canvas={yshift=-7}]
+ % shift arrow st surrogate input arrows not overlaid
+ % \draw[/arr/ml1] (representation) -- (surrogate-2) node[midway,right=-4.4,yshift=-6.0] {\textit{\textcolor{mint}{invariant}}};
+ \draw[/arr/ml1UnderpassOut] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-6.0] {\textcolor{helmholtzhighlight!50!mint}{\textbf{\textit{invariant}}}};
+ \draw[/arr/ml1UnderpassIn] (surrogate-1) -- (surrogate-2);
+ \end{scope}
+ \begin{scope}[transform canvas={yshift=7}]
+ % shift arrow st surrogate input arrows not overlaid
+ \draw[/arr/ml2] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-7.5] {\textcolor{helmholtzhighlight!0!mint}{\textbf{\textit{equivariant}}}};
+ \end{scope}
+ % \draw[/arr/active] (dft) -- (surrogate-1) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
+ \begin{scope}[transform canvas={xshift=-18}]
+ \draw[/arr/active] (primary) -- (surrogate-1) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
+ \end{scope}
+ \draw[/arr/ml2UnderpassOut] [color=mint] (surrogate-1) -- (primary);
+ %
+ \node[above=.7 of dft, minimum height=0] (dummypreserveheight) {}; % for arrow above in 6-kkr
+ \draw[/arr/ml2UnderpassIn] (primary.north) -- ++(0,.7) -| (dft) node[midway,right=0.3,yshift=-10] {\textit{\textcolor{mint}{\logoAiida feedback}}};
+%
+%\draw[/arr/active] (primary) -- (surrogate-2) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
+ \begin{scope}[transform canvas={xshift=-0}]
+ \draw[/arr/active] (secondary) -- (surrogate-2) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
+ \end{scope}
+
+
+% % poster block text - Block - The Idea
+% % for now, not inserted here put directly in document via textblock env.
+% \node[text width=4cm] at (13,-2) {};
+
+\end{tikzpicture}
\ No newline at end of file
diff --git a/fig/presentation-2023-01/research-visit-pitches-2023.nfo b/fig/presentation-2023-02/research-visit-pitches-2023.nfo
similarity index 100%
rename from fig/presentation-2023-01/research-visit-pitches-2023.nfo
rename to fig/presentation-2023-02/research-visit-pitches-2023.nfo