Activate KKRnano tests

.gitlab-ci.yml

@@ -39,10 +39,13 @@ stages:
     # to be implemented ...
   # pkkprime stages
   - build_pkkprime
-    # run and verift stages not defined yet
+    # run and verify stages not defined yet
   # rhoq stages
   - build_rhoq
-    # run and verift stages not defined yet
+    # run and verify stages not defined yet
+  # kkrnano stages
+  - build_kkrnano
+  - run_kkrnano
 
 ###############################################################################
 
@@ -72,12 +75,14 @@ include:
     - tests/gitlab-ci/build_pkkprime.yml
     - tests/gitlab-ci/build_voronoi.yml
     - tests/gitlab-ci/build_rhoq.yml
+    - tests/gitlab-ci/build_kkrnano.yml
     ### 2. run tests ###
     - tests/gitlab-ci/run_kkrhost.yml
     - tests/gitlab-ci/run_kkrimp.yml
     #- tests/gitlab-ci/run_kkrsusc.yml
     #- tests/gitlab-ci/run_pkkprime.yml
     - tests/gitlab-ci/run_voronoi.yml
+    - tests/gitlab-ci/run_kkrnano.yml
     ### 3. verify results ###
     - tests/gitlab-ci/verify_kkrhost.yml
     - tests/gitlab-ci/verify_kkrimp.yml

source/KKRnano/regtests/tests.py

@@ -11,8 +11,8 @@ import time
 TESTDIR = os.getcwd() ### perform the calculation in the current working directory
 DECIMALS = 6 ### 8=all digits, 6 should be enough
 DEFAULT_lmax = 3
-DEFAULT_nranks = 1
-DEFAULT_nthreads = 1
+DEFAULT_nranks = 8
+DEFAULT_nthreads = 4
 direct = 4 ##
 iterative = 3 ##
 DEFAULT_solver = iterative
@@ -21,6 +21,8 @@ ShowMD5 = True
 AllMPIs = 1 # 1=Yes, 0=No
 HighLmax = True
 testNocoSOC = True
+verbose = True
+MPIEXEC = 'srun'
 
 def run_it(cmd):
     """Run cmd, suppressing output. Returns output from stdout and exit code"""
@@ -44,7 +46,8 @@ def get_energy(string):
 
 def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=DEFAULT_solver, lmax=DEFAULT_lmax, Lly=DEFAULT_Lly):
     """Run KKR-calculation with input from 'inputdir' and returns the total energy"""
-    #print "start KKR for", inputdir, "with  lmax=",lmax, ", solver=",solver, ", nthreads=",nthreads, "nranks=",nranks
+    if verbose:
+        print "start KKR for", inputdir, "with  lmax=",lmax, ", solver=",solver, ", nthreads=",nthreads, "nranks=",nranks
     out, err, tim = run_it("./clearfiles.sh")
 
     global ShowMD5
@@ -66,9 +69,18 @@ def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=D
         with open("input.conf", "a") as myfile: ## append to file
             myfile.write("LLY = {0}\n".format(int(Lly)))
 
-    out, err, tim = run_it("./kkr.exe --prepare") ### start from JM-formatted potential file
+    mpirun = ''
+    if MPIEXEC=='srun':
+        mpirun = 'srun -n 1 '
+    out, err, tim = run_it(mpirun + "./kkr.exe --prepare") ### start from JM-formatted potential file
     ## execute the code
-    out, err, tim = run_it("OMP_STACKSIZE=80M OMP_NUM_THREADS={0} mpiexec -np {1} kkr.exe".format(int(nthreads), int(nranks)))
+    mpirun = 'mpirun -np'
+    if MPIEXEC=='srun':
+        mpirun = 'srun -n'
+    out, err, tim = run_it("OMP_STACKSIZE=80M OMP_NUM_THREADS={0} ".format(int(nthreads)) + mpirun + " {0} kkr.exe".format(int(nranks)))
+    #print 'out', out
+    #print 'err', err
+    #print 'tim', tim
     ### grep the result
     total_energy = get_energy(out)
     print "KKR for",inputdir," with lmax=",lmax," gives",total_energy,"Ryd",
@@ -87,62 +99,70 @@ def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=D
 class Test_alloys(unittest.TestCase):
     def test_Fe8Co8(self):
         """Test random alloy of 16 atoms"""
-        Etot = -42561.17620828
+        Etot = -42561.325157
         for r in range(0, AllMPIs*4+1): # nranks=[1, 2, 4, 8, 16]
             self.assertAlmostEqual(KKRnano("Fe8Co8", solver=direct, nranks=2**r), Etot, DECIMALS) # about 30 seconds for nranks=1
+        # total time ~2.2min
 
 class Test_copper(unittest.TestCase):
     def test_Cu4_lmax(self):
         """Test with high lmax. Works only with -heap-arrays on ifort, 4 Cu atoms in the cubic unit cell"""
-        Etot = -13219.36420827
+        Etot = -13219.3620641
         for r in range(0, AllMPIs*2+1): # nranks=[1, 2, 4]
             self.assertAlmostEqual(KKRnano("Cu4", solver=direct, nranks=2**r), Etot, DECIMALS)
         if HighLmax:
-            self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=4), -13219.71809004, DECIMALS)
-            self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=5), -13219.60358021, DECIMALS) # about 30 seconds
-            self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=6), -13219.5622359, DECIMALS) # about 60 seconds
+            self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=4), -13219.716163, DECIMALS)
+            self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=5), -13219.6016203, DECIMALS) # about 30 seconds
+            self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=6), -13219.5603038, DECIMALS) # about 60 seconds
+        # total time ~1.6min
 
     def test_Cu1_lmax(self):
         """Test with high lmax. Works only with -heap-arrays on ifort, 1 Cu atoms in the FCC unit cell"""
-        self.assertAlmostEqual(KKRnano("Cu1", solver=direct), -3308.16564382, DECIMALS) # about  2 seconds
+        self.assertAlmostEqual(KKRnano("Cu1", solver=direct), -3308.14107181, DECIMALS) # about  2 seconds
         if HighLmax:
-            self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=4), -3308.26672862, DECIMALS) # about  4 seconds
-            self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=5), -3308.23074153, DECIMALS) # about  8 seconds
-            self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=6), -3308.15897626, DECIMALS) # about 16 seconds
+            self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=4), -3308.26072261, DECIMALS) # about  4 seconds
+            self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=5), -3308.22046659, DECIMALS) # about  8 seconds
+            self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=6), -3308.15010032, DECIMALS) # about 16 seconds
+        # total time ~1min
 
 class Test_semiconductors(unittest.TestCase):
     def test_GaN(self):
         """Test semiconductor in zincblende structure with 2 vacancy cells"""
-        Etot = -3990.85752538
+        Etot = -3990.8515006
         for r in range(0, AllMPIs*2+1): # nranks=[4, 2, 1]
             self.assertAlmostEqual(KKRnano("GaN", solver=direct, nranks=2**(2-r)), Etot, DECIMALS) # about 80 seconds
+        # total time ~4.6min
 
     def test_Si(self):
         """Test semiconductor in diamond structure with 2 vacancy cells"""
-        Etot = -1155.68470407
+        Etot = -1155.68952256
         for r in range(0, AllMPIs*2+1): # nranks=[1, 2, 4]
             self.assertAlmostEqual(KKRnano("Si", solver=direct, nranks=2**r), Etot, DECIMALS) # about a minute
-
-#    def test_ZnO(self):
-#        """Test semiconductor in wurzite structure with 4 vacancy cells and voro_weights"""
-#        Etot = -7405.77074357 ## test iterative solver (solver=3, default) without and with MPI
-#        for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
-#            self.assertAlmostEqual(KKRnano("ZnO", nranks=2**r), Etot, DECIMALS)
-#
-#        Etot = -7405.77074351
-#        for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
-#            self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=2**r), Etot, DECIMALS)
-#        ### Lloyd formula
-#        self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=8, Lly=1), -7405.74826372, DECIMALS)
-#        self.assertAlmostEqual(KKRnano("ZnO",                nranks=8, Lly=1), -7405.74826372, DECIMALS)
+        # total time ~1.5min
+
+    def test_ZnO(self):
+        """Test semiconductor in wurzite structure with 4 vacancy cells and voro_weights"""
+        Etot = -7405.77043939  ## test iterative solver (solver=3, default) without and with MPI
+        for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
+            self.assertAlmostEqual(KKRnano("ZnO", nranks=2**r), Etot, DECIMALS)
+
+        for r in range(0, AllMPIs*3+1): # nranks=[1, 2, 4, 8]
+            self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=2**r), Etot, DECIMALS)
+        ### Lloyd formula
+        # broken because of error message "Lloyd's formula and num_local_atoms > 1 not supported."
+#         Etot = -7405.74826372
+#         self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=8, Lly=1), Etot, DECIMALS)
+#         self.assertAlmostEqual(KKRnano("ZnO",                nranks=8, Lly=1), Etot, DECIMALS)
+        # total time ~1.5min
 
 class Test_nocosocmaterials(unittest.TestCase):
     def test_MnGeB20(self):
         """Test chiral magnet MnGe B20 structure (8 atoms in unit cell)"""
-        Etot = -26017.23757851
+        Etot = -26017.1505286
         if testNocoSOC:
-            self.assertAlmostEqual(KKRnano("MnGeB20", solver=direct, nranks=8), Etot, DECIMALS) # takes longer than other tests 
+            self.assertAlmostEqual(KKRnano("MnGeB20", solver=direct, nranks=8), Etot, DECIMALS) # takes longer than other tests, ~3 mins
             self.assertAlmostEqual(KKRnano("MnGeB20", solver=iterative, nranks=4), Etot, DECIMALS) # takes longer than other tests
+        # total time ~6min
 
 
 unittest.main()

tests/gitlab-ci/build_kkrnano.yml

+build_kkrnano:intel:hybrid:
+  stage: build_kkrnano
+  tags:
+    - docker-executor
+  script:
+    # compile code
+    - cd source/KKRnano/source && mkdir -p build
+    - make -j4 PLATFORM=ifort SMP=openmp
+    - cp kkr.exe ../regtests/kkr.exe
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/kkr.exe
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests

tests/gitlab-ci/run_kkrnano.yml

+run_kkrnano:intel:Cu1:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_Cu1; cd test_Cu1; ln -s ../* .
+    - python2.7 ./tests.py Test_copper.test_Cu1_lmax
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_Cu1
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests
+
+run_kkrnano:intel:Cu4:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_Cu4; cd test_Cu4; ln -s ../* .
+    - python2.7 ./tests.py Test_copper.test_Cu4_lmax
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_Cu4
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests
+
+run_kkrnano:intel:GaN:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_GaN; cd test_GaN; ln -s ../* .
+    - python2.7 ./tests.py Test_semiconductors.test_GaN
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_GaN
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests
+
+run_kkrnano:intel:Si:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_Si; cd test_Si; ln -s ../* .
+    - python2.7 ./tests.py Test_semiconductors.test_Si
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_Si
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests
+
+run_kkrnano:intel:ZnO:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_ZnO; cd test_ZnO; ln -s ../* .
+    - python2.7 ./tests.py Test_semiconductors.test_ZnO
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_ZnO
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests
+
+run_kkrnano:intel:MnGeB20:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_MnGeB20; cd test_MnGeB20; ln -s ../* .
+    - python2.7 ./tests.py Test_nocosocmaterials.test_MnGeB20
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_MnGeB20
+    expire_in: 1 day
+  only: 
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-activate-tests