Update chemical potentials tests

SMTG-Bham · Jan 20, 2025 · 65ff919 · 65ff919
1 parent 1570ba2
commit 65ff919
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diff --git a/doped/chemical_potentials.py b/doped/chemical_potentials.py
@@ -2234,7 +2234,7 @@ def _from_vaspruns(
             def _estimate_uncompressed_vasprun_size(vasprun_path: PathLike) -> float:
                 return (os.path.getsize(vasprun_path) / 1e6) * (20 if vasprun_path.endswith(".gz") else 1)
 
-            vasprun_sizes_MB = [_estimate_uncompressed_vasprun_size(v) for v in self.vasprun_paths]
+            vasprun_sizes_MB = [_estimate_uncompressed_vasprun_size(v) for v in self.vasprun_paths] or [0]
             if sum(vasprun_sizes_MB) - max(vasprun_sizes_MB) > 50:
                 # only multiprocess as much as makes sense:
                 processes = min(max(1, cpu_count() - 1), sum(1 for s in vasprun_sizes_MB if s > 20) - 1)

diff --git a/tests/data/ZrO2_LaTeX_Tables/La_default.tex b/tests/data/ZrO2_LaTeX_Tables/La_default.tex
@@ -0,0 +1,18 @@
+\begin{table}[h]
+\centering
+\caption{Formation energies per formula unit ($\Delta E_f$) of \ce{ZrO2} and all competing phases, with k-meshes used in calculations. Only the lowest energy polymorphs are included.}
+\label{tab:competing_phase_formation_energies}
+\begin{tabular}{ccccc}
+\hline
+Formula & Space Group & E$_{\textrm{Hull}}$ (eV/atom) & k-mesh & $\Delta E_f$ (eV/fu) \\ \hline 
+\ce{ZrO2} & P2$_{1}$/c & 0.000 & 3$\times$3$\times$3 & -10.975 \\ 
+\ce{La} & P6$_{3}$/mmc & 0.000 & 10$\times$10$\times$3 & 0.000 \\ 
+\ce{Zr} & P6$_{3}$/mmc & 0.000 & 9$\times$9$\times$5 & 0.000 \\ 
+\ce{O2} & P4/mmm & 0.000 & 2$\times$2$\times$2 & 0.000 \\ 
+\ce{La2O3} & Ia$\overline{3}$ & 0.000 & 3$\times$3$\times$3 & -18.017 \\ 
+\ce{Zr3O} & R$\overline{3}$c & 0.000 & 5$\times$5$\times$5 & -5.987 \\ 
+\ce{La2Zr2O7} & Fd$\overline{3}$m & 0.000 & 3$\times$3$\times$3 & -40.877 \\ 
+\ce{Zr2O} & P312 & 0.019 & 5$\times$5$\times$2 & -5.729 \\ 
+\hline
+\end{tabular}
+\end{table}
diff --git a/tests/data/ZrO2_LaTeX_Tables/default.tex b/tests/data/ZrO2_LaTeX_Tables/default.tex
@@ -0,0 +1,15 @@
+\begin{table}[h]
+\centering
+\caption{Formation energies per formula unit ($\Delta E_f$) of \ce{ZrO2} and all competing phases, with k-meshes used in calculations. Only the lowest energy polymorphs are included.}
+\label{tab:competing_phase_formation_energies}
+\begin{tabular}{ccccc}
+\hline
+Formula & Space Group & E$_{\textrm{Hull}}$ (eV/atom) & k-mesh & $\Delta E_f$ (eV/fu) \\ \hline 
+\ce{ZrO2} & P2$_{1}$/c & 0.000 & 3$\times$3$\times$3 & -10.975 \\ 
+\ce{Zr} & P6$_{3}$/mmc & 0.000 & 9$\times$9$\times$5 & 0.000 \\ 
+\ce{O2} & P4/mmm & 0.000 & 2$\times$2$\times$2 & 0.000 \\ 
+\ce{Zr3O} & R$\overline{3}$c & 0.000 & 5$\times$5$\times$5 & -5.987 \\ 
+\ce{Zr2O} & P312 & 0.019 & 5$\times$5$\times$2 & -5.729 \\ 
+\hline
+\end{tabular}
+\end{table}
diff --git a/tests/data/ZrO2_LaTeX_Tables/no_prune.tex b/tests/data/ZrO2_LaTeX_Tables/no_prune.tex
@@ -0,0 +1,18 @@
+\begin{table}[h]
+\centering
+\caption{Formation energies per formula unit ($\Delta E_f$) of \ce{ZrO2} and all competing phases, with k-meshes used in calculations.}
+\label{tab:competing_phase_formation_energies}
+\begin{tabular}{ccccc}
+\hline
+Formula & Space Group & E$_{\textrm{Hull}}$ (eV/atom) & k-mesh & $\Delta E_f$ (eV/fu) \\ \hline 
+\ce{ZrO2} & P2$_{1}$/c & 0.000 & 3$\times$3$\times$3 & -10.975 \\ 
+\ce{Zr} & P6$_{3}$/mmc & 0.000 & 9$\times$9$\times$5 & 0.000 \\ 
+\ce{O2} & P4/mmm & 0.000 & 2$\times$2$\times$2 & 0.000 \\ 
+\ce{Zr3O} & R$\overline{3}$c & 0.000 & 5$\times$5$\times$5 & -5.987 \\ 
+\ce{ZrO2} & Pbca & 0.008 & 3$\times$3$\times$1 & -10.951 \\ 
+\ce{Zr3O} & P6$_{322}$ & 0.013 & 5$\times$5$\times$5 & -5.935 \\ 
+\ce{Zr2O} & P312 & 0.019 & 5$\times$5$\times$2 & -5.729 \\ 
+\ce{Zr} & Ibam & 0.025 & 6$\times$6$\times$6 & 0.025 \\ 
+\hline
+\end{tabular}
+\end{table}
diff --git a/tests/data/ZrO2_LaTeX_Tables/splits_2.tex b/tests/data/ZrO2_LaTeX_Tables/splits_2.tex
@@ -0,0 +1,12 @@
+\begin{table}[h]
+\centering
+\caption{Formation energies per formula unit ($\Delta E_f$) of \ce{ZrO2} and all competing phases, with k-meshes used in calculations. Only the lowest energy polymorphs are included.}
+\label{tab:competing_phase_formation_energies}
+\begin{tabular}{ccccc|ccccc}
+\hline
+Formula & Space Group & E$_{\textrm{Hull}}$ (eV/atom) & k-mesh & $\Delta E_f$ (eV/fu) & Formula & Space Group & E$_{\textrm{Hull}}$ (eV/atom) & k-mesh & $\Delta E_f$ (eV/fu) \\ \hline 
+\ce{ZrO2} & P2$_{1}$/c & 0.000 & 3$\times$3$\times$3 & -10.975 & \ce{O2} & P4/mmm & 0.000 & 2$\times$2$\times$2 & 0.000 \\ 
+\ce{Zr} & P6$_{3}$/mmc & 0.000 & 9$\times$9$\times$5 & 0.000 & \ce{Zr3O} & R$\overline{3}$c & 0.000 & 5$\times$5$\times$5 & -5.987 \\ 
+\hline
+\end{tabular}
+\end{table}