Add setup of kkr code to aiida

tests/KKRhost/tools/aiida_test.sh

+#download aiida-kkr to have tests directory
+git clone --depth=1 https://github.com/JuDFTteam/aiida-kkr.git
+
+# fake code install (reuse already compiled code)
+mkdir aiida-kkr/aiida_kkr/tests/jukkr
+ln -s ../../kkr.x aiida-kkr/aiida_kkr/tests/jukkr/kkr.x
+ln -s ../../voronoi.exe aiida-kkr/aiida_kkr/tests/jukkr/voronoi.exe
+ln -s ../../../ElementDataBase aiida-kkr/aiida_kkr/tests/jukkr/ElementDataBase
+
+
+# now run aiida-kkr tests
+cd aiida-kkr/aiida_kkr/tests/
+
+# change dbsetup to match slurm settings
+sed -i "s/kkr_codename = 'kkrhost'/kkr_codename = 'KKRhost'/g" dbsetup.py 
+#sed -i "s/computername = 'localhost'/computername = 'slurmcontrol'/g" dbsetup.py 
+#sed -i "s/kkr_codename = 'kkrhost'/kkr_codename = 'KKRcode'/g" dbsetup.py 
+
+# first run tests without doing actual kkr or kkrimp calculations (only voronoi included)
+./run_all.sh
+
+# now do kkr calculations
+pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_dos_workflow
+pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_gf_writeout_workflow
+pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_scf_workflow
+
+# and finally kkrimp calculations
+#pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_kkrimp_scf_workflow
+#pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_kkrimp_full_workflow
+
+
+# then upload test results to codecov
+#pip install codecov
+#codecov -t ad573476-72fe-49e3-910e-314f40cf6f6e

tests/KKRhost/tools/setup_voronoi_aiida.sh → tests/KKRhost/tools/setup_codes_aiida.sh

@@ -6,3 +6,9 @@ verdi code setup --non-interactive \
                  --input-plugin="kkr.voro" \
                  --prepend-text="ln -s /builds/kkr/ElementDataBase ."
 
+verdi code setup --non-interactive \
+                 --label="KKRcode" \
+                 --on-computer \
+                 --computer="slurmcontrol" \
+                 --remote-abs-path="/builds/kkr/kkr.x" \
+                 --input-plugin="kkr.kkr"

tests/gitlab-ci/run_kkrhost.yml

@@ -547,7 +547,7 @@ run_kkrhost:intel:aiida-kkr:
     - cp tests/voronoi.exe /builds/kkr/voronoi.exe # copy voronoi executable to correct dir
     - export C_FORCE_ROOT='true' # needed since root process executes aiida
     - verdi devel setproperty logging.celery_loglevel INFO && verdi devel setproperty logging.aiida_loglevel INFO && verdi daemon restart # restart aiida daemon with increased loglevel
-    - tests/KKRhost/tools/setup_voronoi_aiida.sh
+    - tests/KKRhost/tools/setup_codes_aiida.sh
     # finally run simple test case using kkr_scf workflow of aiida
     - tests/KKRhost/tools/aiida_simple_test.py
     # check some output of the calculation and export aiida database