Desperate

lab-cosmo · Nov 16, 2023 · 0a58d41 · 0a58d41
1 parent 843a2f9
commit 0a58d41
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Showing 3 changed files with 10 additions and 7 deletions.
diff --git a/examples/temp/lammps/isofsc-vapor/input.xml b/examples/temp/lammps/isofsc-vapor/input.xml
@@ -6,7 +6,7 @@
     <properties stride='40' filename='isosc'> [ step, ti_weight, chin_weight, isotope_zetasc_4th(1.1253;O), isotope_zetasc_4th(1.9985;H) ] </properties>
     <trajectory filename='pos' stride='1000' bead='0' cell_units='angstrom'> positions{angstrom} </trajectory>
   </output>
-  <total_steps>40</total_steps>
+  <total_steps>42</total_steps>
   <prng>
     <seed>32346</seed>
   </prng>

diff --git a/examples/temp/lammps/isofsc-water/input.xml b/examples/temp/lammps/isofsc-water/input.xml
@@ -6,7 +6,7 @@
     <properties stride='40' filename='isosc'> [ step, ti_weight, chin_weight, isotope_zetasc_4th(1.1253;O), isotope_zetasc_4th(1.9985;H) ] </properties>
     <trajectory filename='pos' stride='1000' bead='0' cell_units='angstrom'> positions{angstrom} </trajectory>
   </output>
-  <total_steps>40</total_steps>
+  <total_steps>42</total_steps>
   <prng>
     <seed>32345</seed>
   </prng>

diff --git a/ipi_tests/test_tools.py b/ipi_tests/test_tools.py
@@ -350,16 +350,15 @@ def run(self, cwd, nid):
             # check driver errors
             for driver in drivers:
                 driver_out, driver_err = driver.communicate(timeout=60)
-                assert driver.returncode == 0, "DRIVER ERROR OCCURRED: {}".format(
+                assert driver.returncode == 0, "Driver error occurred: {}".format(
                     driver_err
                 )
 
             # check i-pi errors
             ipi_out, ipi_error = ipi.communicate(timeout=60)
-            assert ipi.returncode == 0, "IPI ERROR OCCURRED: {}".format(ipi_error)
+            assert ipi.returncode == 0, "i-PI error occurred: {}".format(ipi_error)
 
         except sp.TimeoutExpired:
-            print(" TIMEOUT during {} test ", str(cwd))
 
             try:
                 ipi_out, ipi_error = ipi.communicate(timeout=2)
@@ -372,8 +371,7 @@ def run(self, cwd, nid):
                 driver_out, driver_err = "", "Could not get outputs from drivers"
                 pass
 
-            raise RuntimeError(
-                "Time is out. Aborted during {} test. \
+            print("Timeout during {} test \
               **** i-PI output **** \
               Error {} \
               Output {} \
@@ -384,6 +382,11 @@ def run(self, cwd, nid):
                     str(cwd), 
                     ipi_out, ipi_error,
                     driver_out, driver_err
+                ) )
+
+            raise RuntimeError(
+                "Time is out. Aborted during {} test.".format(
+                    str(cwd),
                 )
             )