From 8bfa0b2b048e4d28b4d1df4446dedc2a0913a321 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Aug 2023 01:03:25 -0400
Subject: [PATCH] add option to query Update::setupflag to see if thermo data
 is valid

---
 src/library.cpp | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/src/library.cpp b/src/library.cpp
index 0d8711c520..abc2dc3e0b 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -773,6 +773,10 @@ argument string.
      - Description of return value
      - Data type
      - Uses index
+   * - setup
+     - 1 if setup is not completed and thus thermo data invalid, 0 otherwise
+     - pointer to int
+     - no
    * - step
      - timestep when the last thermo output was generated or -1
      - pointer to bigint
@@ -811,7 +815,10 @@ void *lammps_last_thermo(void *handle, const char *what, int index)
 
   BEGIN_CAPTURE
   {
-    if (strcmp(what, "step") == 0) {
+    if (strcmp(what, "setup") == 0) {
+      val = (void *) &lmp->update->setupflag;
+
+    } else if (strcmp(what, "step") == 0) {
       val = (void *) th->get_timestep();
 
     } else if (strcmp(what, "num") == 0) {