From a037a613f947b73006aed0edac6b4e2a9b190511 Mon Sep 17 00:00:00 2001
From: Matteo Giantomassi <gmatteo@gmail.com>
Date: Fri, 22 Jan 2016 18:36:40 +0100
Subject: [PATCH] Add manager for jureca

---
 abipy/benchmarks/AU107/flowgen.py |  2 +-
 abipy/benchmarks/__init__.py      |  1 +
 abipy/benchmarks/gs_kpara.py      |  8 +++++--
 abipy/benchmarks/gs_paralkgb.py   |  9 ++++++--
 abipy/benchmarks/scr.py           |  2 ++
 abipy/data/managers/jureca.yml    | 38 +++++++++++++++++++++++++++++++
 circle.yml                        |  4 ++++
 setup.py                          | 12 +++++-----
 8 files changed, 65 insertions(+), 11 deletions(-)
 create mode 100644 abipy/data/managers/jureca.yml

diff --git a/abipy/benchmarks/AU107/flowgen.py b/abipy/benchmarks/AU107/flowgen.py
index b47ba04f..f1f44602 100755
--- a/abipy/benchmarks/AU107/flowgen.py
+++ b/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,
diff --git a/abipy/benchmarks/__init__.py b/abipy/benchmarks/__init__.py
index 41d331a4..2e52f26a 100644
--- a/abipy/benchmarks/__init__.py
+++ b/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")
 
diff --git a/abipy/benchmarks/gs_kpara.py b/abipy/benchmarks/gs_kpara.py
index 608fc139..8ad2b59d 100755
--- a/abipy/benchmarks/gs_kpara.py
+++ b/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()
diff --git a/abipy/benchmarks/gs_paralkgb.py b/abipy/benchmarks/gs_paralkgb.py
index 15f46516..00ab207a 100755
--- a/abipy/benchmarks/gs_paralkgb.py
+++ b/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)
 
diff --git a/abipy/benchmarks/scr.py b/abipy/benchmarks/scr.py
index 2bcd8391..7f9ae640 100755
--- a/abipy/benchmarks/scr.py
+++ b/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
diff --git a/abipy/data/managers/jureca.yml b/abipy/data/managers/jureca.yml
new file mode 100644
index 00000000..c3e97fa8
--- /dev/null
+++ b/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
diff --git a/circle.yml b/circle.yml
index 1db765ae..8f23823d 100644
--- a/circle.yml
+++ b/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 
diff --git a/setup.py b/setup.py
index 76068747..d83060ee 100755
--- a/setup.py
+++ b/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",