Added support for GPI2

configure

@@ -43,6 +43,7 @@ except KeyError:
 
 QP_ROOT_BIN = join(QP_ROOT, "bin")
 QP_ROOT_LIB = join(QP_ROOT, "lib")
+QP_ROOT_LIB64 = join(QP_ROOT, "lib64")
 QP_ROOT_INSTALL = join(QP_ROOT, "install")
 
 os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
@@ -65,6 +66,7 @@ d_dependency = {
     "python": [],
     "ninja": ["g++", "python"],
     "make": [],
+    "gpi2": ["g++", "make"],
     "p_graphviz": ["python"],
     "bats": []
 }
@@ -140,6 +142,11 @@ f77zmq = Info(
     description=' F77-ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libf77zmq.a") )
 
+gpi2 = Info( 
+    url='https://github.com/cc-hpc-itwm/GPI-2/archive/v1.3.0.tar.gz',
+    description=' GPI-2',
+    default_path=join(QP_ROOT_LIB64, "libGPI2.a") )
+
 p_graphviz = Info(
     url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
     description=' Python library for graphviz',
@@ -154,7 +161,7 @@ d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq","bats"]: 
+          "zeromq", "f77zmq", "bats", "gpi2"]: 
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -481,8 +488,8 @@ def create_ninja_and_rc(l_installed):
         'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
         'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"',
         'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
-        'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
+        'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:${QP_ROOT}"/lib64:"${LD_LIBRARY_PATH}"',
-        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"',
+        'export LIBRARY_PATH="${QP_ROOT}"/lib:${QP_ROOT}"/lib64:"${LIBRARY_PATH}"',
         'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
         '',
         'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',

install/scripts/install_gpi2.sh

@@ -0,0 +1,15 @@
+#!/bin/bash -x
+
+TARGET=gpi2
+#GPI_OPTIONS=--with-infiniband 
+GPI_OPTIONS=--with-ethernet
+
+function _install()
+{
+  cd gpi2
+  ./install.sh -p $QP_ROOT $GPI_OPTIONS
+  cp src/GASPI.f90 $QP_ROOT/src/plugins/GPI2/
+  return 0
+}
+
+source scripts/build.sh

plugins/GPI2/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Determinants

plugins/GPI2/README.rst

@@ -0,0 +1,14 @@
+=====
+GASPI
+=====
+
+Providers for GASPI programs (with the GPI2 library).
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/GPI2/gpi_test.irp.f

@@ -0,0 +1,13 @@
+program test
+  double precision :: energy(N_states)
+  if (is_gaspi_master) then
+    energy = 1.d0
+  else
+    energy = 0.d0
+  endif
+  call broadcast_wf(energy)
+  print *,  'energy (1.d0) :', GASPI_rank, energy(1)
+  print *,  'coef          :', GASPI_rank, psi_coef(1,1)
+  print *,  'det           :', GASPI_rank, psi_det (1,1,1)
+  call gaspi_finalize
+end

plugins/GPI2/utils.irp.f

@@ -0,0 +1,76 @@
+ BEGIN_PROVIDER [ logical, GASPI_is_initialized ]
+&BEGIN_PROVIDER [ logical, has_gaspi ]
+  implicit none
+  BEGIN_DOC
+! This is true when GASPI_Init has been called
+  END_DOC
+
+  has_gaspi = .False.
+  IRP_IF GASPI
+      use GASPI
+      integer(gaspi_return_t) :: res
+      res = gaspi_proc_init(GASPI_BLOCK)
+      if (res /= GASPI_SUCCESS) then
+         print *, res
+         print *, 'GASPI failed to initialize'
+         stop -1
+      endif
+      has_gaspi = .True.
+  IRP_ENDIF
+  GASPI_is_initialized = .True.
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ integer, GASPI_rank ]
+&BEGIN_PROVIDER [ integer, GASPI_size ]
+&BEGIN_PROVIDER [ logical, is_GASPI_master ]
+ implicit none
+ BEGIN_DOC
+! Usual GASPI variables
+ END_DOC
+
+ PROVIDE GASPI_is_initialized
+
+ IRP_IF GASPI
+   use GASPI
+   integer(gaspi_return_t) :: res 
+   integer(gaspi_rank_t)   :: n
+   res = gaspi_proc_num(n)
+   GASPI_size = n
+   if (res  /= GASPI_SUCCESS) then
+     print *, res 
+     print *, 'Unable to get GASPI_size'
+     stop -1
+   endif
+   res = gaspi_proc_rank(n)
+   GASPI_rank = n
+   if (res  /= GASPI_SUCCESS) then
+     print *, res 
+     print *, 'Unable to get GASPI_rank'
+     stop -1
+   endif
+   is_GASPI_master = (GASPI_rank == 0)
+ IRP_ELSE
+   GASPI_rank = 0
+   GASPI_size = 1
+   is_GASPI_master = .True.
+ IRP_ENDIF
+
+
+END_PROVIDER
+
+subroutine gaspi_finalize()
+  implicit none
+  PROVIDE GASPI_is_initialized
+  IRP_IF GASPI
+    use GASPI
+    integer(gaspi_return_t) :: res 
+    res = gaspi_proc_term(GASPI_BLOCK)
+    if (res  /= GASPI_SUCCESS) then
+      print *, res 
+      print *, 'Unable to finalize GASPI'
+      stop -1
+    endif
+  IRP_ENDIF
+end subroutine
+

scripts/compilation/qp_create_ninja.py

@@ -96,7 +96,8 @@ def ninja_create_env_variable(pwd_config_file):
         l_string.append(str_)
 
     lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
-    str_lib = " ".join([LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB])
+    lib_gpi2 = get_compilation_option(pwd_config_file, "GPI2_LIB")
+    str_lib = " ".join([LIB, lib_lapack, lib_gpi2, EZFIO_LIB, ZMQ_LIB])
     l_string.append("LIB = {0} ".format(str_lib))
 
     l_string.append("")

scripts/compilation/read_compilation_cfg.py

@@ -37,7 +37,8 @@ def get_compilation_option(pwd_cfg, flag_name):
 if __name__ == '__main__':
 
     qpackage_root = os.environ['QP_ROOT']
-    pwd_cfg = os.path.join(qpackage_root, "config/gfortran_example.cfg")
+    pwd_cfg = os.path.join(qpackage_root, "config/ifort_gpi2.cfg")
 
     print get_compilation_option(pwd_cfg, "FC")
     print get_compilation_option(pwd_cfg, "FCFLAGS")
+    print get_compilation_option(pwd_cfg, "GPI2_LIB")