behavior of save_interval changed

now writes the "last" sample instead of the first
kkly1995 · Aug 2, 2022 · e3833d3 · e3833d3
1 parent 28f27c8
commit e3833d3
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/bin/mcase_nvt b/bin/mcase_nvt
@@ -68,7 +68,7 @@ for i in range(number_samples):
     else:
         walker.set_positions(r)
     print(energy)
-    if i % save_interval == 0:
+    if i % save_interval == (save_interval - 1):
         write(settings['save_xyz'], walker, format='extxyz', append=True)
 
 # finished

diff --git a/bin/mcase_table_nvt b/bin/mcase_table_nvt
@@ -81,7 +81,7 @@ for i in range(number_samples):
     else:
         walker.set_positions(r)
     print(energy)
-    if i % save_interval == 0:
+    if i % save_interval == (save_interval - 1):
         write(settings['save_xyz'], walker, format='extxyz', append=True)
 
 # finished