From 1eab39e1d79118656da4a9ccfabd320b3ff031a3 Mon Sep 17 00:00:00 2001
From: singularitti <singularitti@outlook.com>
Date: Sat, 14 Oct 2023 22:12:33 -0400
Subject: [PATCH] Extend `ExtractData` in
 src/ConvergenceTestWorkflow/actions.jl

---
 src/ConvergenceTestWorkflow/actions.jl | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/src/ConvergenceTestWorkflow/actions.jl b/src/ConvergenceTestWorkflow/actions.jl
index 1673515..4b54398 100644
--- a/src/ConvergenceTestWorkflow/actions.jl
+++ b/src/ConvergenceTestWorkflow/actions.jl
@@ -2,15 +2,25 @@ using AbInitioSoftwareBase: Setter
 using CrystallographyBase: MonkhorstPackGrid
 using Dates: format, now
 using ExpressBase.Files: parentdir
-using QuantumESPRESSO.PWscf: PWInput, KMeshCard, PWInput, VerbositySetter
+using QuantumESPRESSO.PWscf:
+    PWInput, KMeshCard, PWInput, VerbositySetter, parse_electrons_energies
 using Setfield: @set!
 using UnifiedPseudopotentialFormat  # To work with `download_potential`
 using Unitful: ustrip, @u_str
 using UnitfulAtomic
 
-import Express.ConvergenceTestWorkflow: CreateInput
+import Express.ConvergenceTestWorkflow: CreateInput, ExtractData
 import ExpressBase: RunCmd
 
+function (::ExtractData)(file)
+    str = read(file, String)
+    e = try
+        parse_electrons_energies(str, :converged)
+    catch
+    end
+    return e.ε[end] * u"Ry"
+end
+
 (::CreateInput)(template::PWInput, args...) = (customizer(args...) ∘ normalizer())(template)
 
 struct CutoffEnergySetter <: Setter