Add manager for jureca

abipy/benchmarks/AU107/flowgen.py

@@ -168,7 +168,7 @@ def make_input():
         tsmear=0.002,
         nbdbuf=20,
 
-        # Activation/desactvation des I/O
+        # IO
         optforces=2,
         optstress=1,
         prtwf=0,

abipy/benchmarks/__init__.py

@@ -41,6 +41,7 @@ def bench_main(main):
         parser.add_argument("--omp-range", default=None, help="Range of OMP threads to be tested."
                             "'--omp-range='(1,4,2)' performs benchmarks for omp_threads in [1, 3]")
 
+	parser.add_argument("--max-ncpus", default=None, type=int, help="Maximum number of CPUs to be tested.")
         parser.add_argument('--paw', default=False, action="store_true", help="Run PAW calculation if present")
         #parser.add_argument('--paral_kgb', default=1, type=int, help="paral_kgb input variable")
 

abipy/benchmarks/gs_kpara.py

@@ -44,8 +44,12 @@ def build_flow(options):
     flow = BenchmarkFlow(workdir="bench_gs_kpara")
     work = abilab.Work()
 
-    mpi_range = range(1, nkpt*inp.nsppol + 1) if options.mpi_range is None else options.mpi_range
-    print("Using mpi_range:", mpi_range)
+
+    if options.mpi_range is None:
+    	mpi_range = range(1, nkpt*inp.nsppol + 1) 
+    	print("Using mpi_range:", mpi_range, " = nkpt * nsppol")
+    else options.mpi_range:
+    	print("Using mpi_range from cmd line:", mpi_range)
 
     for mpi_procs in mpi_range:
         manager = options.manager.deepcopy()

abipy/benchmarks/gs_paralkgb.py

@@ -47,7 +47,12 @@ def build_flow(options):
     template = make_input()
 
     # Get the list of possible parallel configurations from abinit autoparal.
-    max_ncpus = 10
+    max_ncpus, min_eff = options.max_ncpus, 0.7
+    if max_ncpus is None:
+	raise RuntimeError("This benchmark requires --max-ncpus")
+    else:
+	print("Getting all autoparal confs up to max_ncpus: ",max_ncpus," with efficiency >= ",min_eff)
+
     pconfs = template.abiget_autoparal_pconfs(max_ncpus, autoparal=1)
     print(pconfs)
 
@@ -55,7 +60,7 @@ def build_flow(options):
     work = abilab.Work()
 
     for conf in pconfs:
-        if conf.efficiency < 0.7: continue
+        if conf.efficiency < min_eff: continue
         inp = template.deepcopy()
         inp.set_vars(conf.vars)
 

abipy/benchmarks/scr.py

@@ -105,6 +105,8 @@ def scr_benchmark(options):
 
     scr_work = abilab.Work()
     print("Using mpi_range:", options.mpi_range)
+    if options.mpi_range is None:
+	raise RuntimeError("This benchmark requires --mpi-range")
 
     # Get the list of possible parallel configurations from abinit autoparal.
     #max_ncpus = 10

abipy/data/managers/jureca.yml

@@ -0,0 +1,38 @@
+# See http://www.fz-juelich.de/ias/jsc/EN/Expertise/Supercomputers/JURECA/Configuration/Configuration_node.html
+# and
+# http://www.fz-juelich.de/ias/jsc/EN/Expertise/Supercomputers/JURECA/UserInfo/QuickIntroduction.html?nn=1803700#JURECABatchPart
+devel: &devel
+   num_nodes: 8
+   sockets_per_node: 2
+   cores_per_socket: 12
+   mem_per_node: 128Gb
+
+batch: &batch
+   num_nodes: 128
+   sockets_per_node: 2
+   cores_per_socket: 12
+   mem_per_node: 128Gb
+
+job: &job
+    mpi_runner: mpirun
+    shell_env:
+        PATH: $HOME/local/bin:$PATH
+    modules:
+        - python/2.7
+    # pre_run is a string in verbatim mode (note |)
+    pre_run: |
+        ulimit unlimited
+
+# queues 
+qadapters:
+  - priority: 1
+    max_num_launches: 20
+    queue:
+       qname: devel
+       qtype: slurm
+    limits:
+       timelimit: 2:0:0
+       min_cores: 1
+       max_cores: 192
+    hardware: *devel
+    job: *job

circle.yml

@@ -16,3 +16,7 @@ dependenciees:
 #    - nosetests:
 #        environment:
 #            PYTHONPATH: $PYTHONPATH:/usr/lib/python2.7/dist-packages/
+general:
+  branches:
+    ignore: # list of branches to ignore
+      - master 

setup.py

@@ -170,16 +170,16 @@ install_requires = [
     "six",
     "prettytable",
     "apscheduler==2.1.0",
-    "numpy>=1.8",  
     "pydispatcher>=2.0.3",
-    "pyyaml>=3.11",
-    "scipy>=0.10",
-    "pandas",
-    "netCDF4",
-    "pymatgen>=3.0.8",
     "wxmplot",
     "html2text",
     "pigments",
+    "pyyaml>=3.11",
+    "pandas",
+    "numpy>=1.8",  
+    "scipy>=0.10",
+    "pymatgen>=3.0.8",
+    "netCDF4",
     #"matplotlib>=1.1",
     #"seaborn",
     #"psutil",