fixed a problem when orb-index files overflows

This would result in wrong handling of the nsc reads. Now, only lines with valid input, should be accepted. Signed-off-by: Nick Papior <[email protected]>
zerothi · Sep 25, 2024 · 886d911 · 886d911
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commit 886d911
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -11,6 +11,7 @@ we hit release version 1.0.0.
 - added `timesSileSiesta` which can read siesta TIMES output
 
 ### Fixed
+- a read problem for very big simulations (related to `orbindxSileSiesta`)
 - bug-fix for `tbtSileTBtrans.Eindex` handling of integers, #829
   This is a regression fix, integers will now be handled differently
   than prior releases.

diff --git a/src/sisl/io/siesta/orb_indx.py b/src/sisl/io/siesta/orb_indx.py
@@ -42,13 +42,14 @@ def int_abs(i):
 
         for _ in range(no_s):
             line = self.readline().split()
-            isc = list(map(int_abs, line[12:15]))
-            if isc[0] > nsc[0]:
-                nsc[0] = isc[0]
-            if isc[1] > nsc[1]:
-                nsc[1] = isc[1]
-            if isc[2] > nsc[2]:
-                nsc[2] = isc[2]
+            if len(line) == 16:
+                isc = list(map(int_abs, line[12:15]))
+                if isc[0] > nsc[0]:
+                    nsc[0] = isc[0]
+                if isc[1] > nsc[1]:
+                    nsc[1] = isc[1]
+                if isc[2] > nsc[2]:
+                    nsc[2] = isc[2]
 
         return arrayi([n * 2 + 1 for n in nsc])