Added test for mpienerg with rest that failed without the fix for issue #114.

tests/KKRhost/test_inputs/test_03.1/inputcard_mpienerg

+      ***Running options*** 
+RUNOPT 
+full invLLOYD   NEWSOSOL...     ...
+TESTOPT
+MPIenergNOSOC
+
++-------+-------+-------+-------+-------+
+  LMAX=2    NSPIN=2   NATYP=4 
+--------------------------------------------
+ ** Description of lattice**
+ALATBASIS= 10.263
+LATTICE=1
+BRAVAIS 
+  0.0   0.5   0.5
+  0.5   0.0   0.5
+  0.5   0.5   0.0
+----------------------------------------------------------------------
+NAEZ=4   NEMB=0   NEMBZ=0  KAOEZ=1
+CARTESIAN= f
+RBASIS                             
+        0.00000    0.00000    0.00000    
+        0.25000    0.25000    0.25000    
+        0.50000    0.50000    0.50000    
+        0.75000    0.75000    0.75000    
+----------------------------------------------------------------------
+Parameters for the clusters    (if same spherical cluster else cylindrical)
+RCLUSTZ=1.05d0
+----------------------------------------------------------------------
+ATOMINFO
+Z     LMXC    KFG     CLS   REFPOT   NTC    FAC    IRNS   RMT     WGHT
+14.0   3    2 1 0 0    1      1       1     1.00   208    2.2d0   1.0d0
+14.0   3    2 1 0 0    1      1       1     1.00   208    2.2d0   1.0d0
+ 0.0   0    0 0 0 0    1      1       1     1.00   208    2.2d0   1.0d0
+ 0.0   0    0 0 0 0    1      1       1     1.00   208    2.2d0   1.0d0
+----------------------------------------------------------------------
+EMIN      EMAX       TEMPR      NPOL      NPT1    NPT2     NPT3  
+-0.40     1.2         800.d0     5         3       13       3
+----------------------------------------------------------------------
+BZDIVIDE= 10 10 10 
+----------------------------------------------------------------------
+NSTEPS     IMIX    STRMIX       FCM       QBOUND    BRYMIX      ITDBRY
+ 1          5      0.020        20.0      1.D-8      0.02        20
+ 2          5      0.020        20.0      1.D-8      0.02        20
+----------------------------------------------------------------------
+Parameters for ewald sums
+RMAX=7.0d0     GMAX=65.0d0     (fcc 7  65)
+----------------------------------------------------------------------
+
+NPAN_LOG=  10
+NPAN_EQ=    5
+NCHEB=      8
+R_LOG=   0.600000000000000     
+
+MEMWFSAVE=    1000
+UNITMEMWFSAVE= 2 (MB)

tests/KKRhost/tools/run_all_manual.sh

@@ -181,6 +181,9 @@ echo "###########################################"
 echo "run:intel:Si_LLY_SOC_3_1:"
 echo ""
 ./run_parallel.py -1003
+if [[ ! -d test_run03.1_energ_hybrid_1_25 ]]; then
+  ./tools/run_test_03_1_energ25.sh
+fi
 
 echo "###########################################"
 echo "run:intel:NOSOC_3_2:"

tests/KKRhost/tools/run_test_03_1_energ25.sh

+#!/usr/bin/env bash
+
+cp -rL test_inputs/test_03.1/ test_run03.1_energ_hybrid_1_25
+cd test_run03.1_energ_hybrid_1_25
+mv inputcard_mpienerg inputcard
+mpirun -np 25 ../../kkr.x | tee out_kkr
+cd ../

tests/KKRhost/tools/test_verify_results.py

@@ -73,7 +73,8 @@ class Test_parallel():
         # compare parallel modes to check rest parallelization
         cmplist = ['test_run03.1_hybrid_1_3',
                    'test_run03.1_hybrid_1_8',
-		   'test_run03.1_hybrid_1_9']
+		   'test_run03.1_hybrid_1_9',
+                   'test_run03.1_energ_hybrid_1_25']
         cmp_modes(cmplist, '')
 
 

tests/gitlab-ci/run_kkrhost.yml

@@ -587,6 +587,7 @@ run_kkrhost:intel:Si_LLY_SOC_3_1:
   script:
     - cd tests/KKRhost
     - ./run_parallel.py -1003
+    - ./tools/run_test_03_1_energ25.sh
   artifacts:
     paths:
       - tests/KKRhost/test_run*