Merge regression test for constraint magnetism to the feature branch.

source/KKRnano/regtests/Fe/bfield.dat

+# theta [deg], phi [deg], strenght [Ry]
+         30.0        0.0         4.0e-3
+         30.0        0.0         4.0e-3

source/KKRnano/regtests/Fe/input.conf

+# bcc Fe, constrained magnetic configuration
+
+# LATTICE
+alat       = 5.423
+
+bravais_a =  1.0   0.0   0.0
+bravais_b =  0.0   1.0   0.0
+bravais_c =  0.0   0.0   1.0
+
+cartesian = t
+
+
+# PHYSICS
+kxc    = 2
+nsra   = 2     # on
+NSPIND = 2
+KORBIT = 1
+soc    = t
+
+# MAGNETIC FIELDS
+noncobfield = t
+external_bfield = t
+mt_bfield = t
+constr_bfield_mixing = 1.0
+bfield_verbosity = 3
+
+
+# SELF-CONSISTENCY OPTIONS
+scfsteps =   2
+imix     =   1
+mixing   =   0.1
+fcm      =  20.0
+target_rms = 1.0d-8
+
+
+# ENERGY CONTOUR
+emin  =  -0.5
+emax  =   1.5
+npnt1 =   3
+npnt2 =   6
+npnt3 =   3
+npol  =   3
+tempr = 800.0
+
+
+# SOLVER
+bzdivide  =  4  4  4
+
+
+# PARAMETERS FOR EWALD SUMS
+rmax = 6.d0
+gmax = 65.d0
+
+
+# SHAPE-FUNCTION OPTIONS
+rclust_voronoi = 1.8
+r_log = 0.8
+
+
+# OUTPUT
+kte          = 1
+kforce       = 1

source/KKRnano/regtests/Fe/nonco_angle.dat

+  0.000000000000000E+000  0.000000000000000E+000    2
+   60.0000000000000       0.000000000000000E+000    2

source/KKRnano/regtests/Fe/rbasis.xyz

+2
+Fe bcc
+Fe    0.0  0.0  0.0
+Fe    0.5  0.5  0.5

source/KKRnano/regtests/run_test.sh

@@ -10,7 +10,7 @@ day=`date "+%Y%m%d%H%M"`
 rm -f ./last
 
 ## run the test scripts
-nohup python2.7 ./tests.py < /dev/null > ${day}_tests.txt
+nohup python3 ./tests.py < /dev/null > ${day}_tests.txt
 
 ## clean the working directory
 ./clearfiles.sh 

source/KKRnano/regtests/tests.py

-#!/usr/bin/python
+#!/usr/bin/env python3
 
 import unittest
 import subprocess
@@ -21,6 +21,7 @@ ShowMD5 = True
 AllMPIs = 1 # 1=Yes, 0=No
 HighLmax = True
 testNocoSOC = True
+testBconstr = True
 verbose = False
 MPIEXEC = 'mpirun' # 'srun'
 
@@ -40,11 +41,11 @@ def get_energy(string):
           match = list(re.finditer(r"^.*TOTAL ENERGY in ryd. :(.*)$", string, re.M))[-1] # get last match only
     except:
           print(string)
-          raise ArgumentError
+          raise ValueError("Error getting energy from output")
     if match is not None:
           return float(match.group(1))
     else:
-          raise ArgumentError
+          raise ValueError("Error getting energy from output")
 
 def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=DEFAULT_solver, lmax=DEFAULT_lmax, Lly=DEFAULT_Lly, **kwargs):
     """Run KKR-calculation with input from 'inputdir' and returns the total energy"""
@@ -178,5 +179,13 @@ class Test_nocosocmaterials(unittest.TestCase):
             self.assertAlmostEqual(KKRnano("MnGeB20", solver=iterative, nranks=4), Etot, DECIMALS) # takes longer than other tests
         # total time ~6min
 
+class Test_constrainedmagnetism(unittest.TestCase):
+    def test_bcc_Fe(self):
+        """Test two-atom bcc Fe unit cell constrained to a 60 degree angle"""
+        Etot = -5082.33743334
+        if testBconstr:
+            self.assertAlmostEqual(KKRnano("Fe", solver=direct, nranks=2), Etot, DECIMALS)
+        # About 6min (Needs two iterations so that updated constraining fields are used.)
+
 
 unittest.main()

tests/gitlab-ci/run_kkrnano.yml

@@ -119,3 +119,23 @@ run_kkrnano:intel:MnGeB20:
     - master
     - develop
     - kkrnano-chebyshev-tfQMRgpu
+
+run_kkrnano:intel:Fe:
+  stage: run_kkrnano
+  tags:
+    - docker-executor
+  script:
+    - cd source/KKRnano/regtests
+    - mkdir -p test_bcc_Fe; cd test_bcc_Fe; ln -s ../* .
+    - python3 ./tests.py Test_constrainedmagnetism.test_bcc_Fe
+  artifacts:
+    paths:
+      - source/KKRnano/regtests/test_bcc_Fe
+    expire_in: 1 day
+  only:
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - kkrnano-chebyshev-tfQMRgpu