Merge pull request #922 from edoapra/flaccid-fraction

updates

src/GNUmakefile

@@ -129,7 +129,7 @@ realclean:
 	-$(RM) $(LIBDIR)/*.a $(BINDIR)/*
 	-$(RM) *.db movecs fort.41 fort.44
 	-$(RM) util/util_version.F
-	@# -$(RM) 64_to_32 32_to_64 deps_stamp # This conversion is such a hassle that realclean should not force it.
+	@# -$(RM) 64_to_32 32_to_64 deps_stamp mpi_include.txt # This conversion is such a hassle that realclean should not force it.
 
 .PHONY:	cleanF
 cleanF:

src/config/makefile.h

@@ -3893,7 +3893,7 @@ ifdef USE_MPI
 	    endif
 	endif
         # check if mpif90 is present
-        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+	MPIF90YN=$(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
         ifeq ($(MPIF90YN),mpif90notfound)
             errormpif90:
                 $(info )
@@ -3902,7 +3902,7 @@ ifdef USE_MPI
                 $(info )
                 $(error )
         endif
-        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
         NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
         NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif

src/config/oblas_ompcheck.sh

@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 # oblas_dir directory where libopenblas is located
 # oblas_name "openblas" suffix in lib"openblas".
 # e.g. for debian pkg libopenblas64-pthread-dev

src/python/nw_inp_from_string.c

@@ -29,8 +29,6 @@ int nw_inp_from_string(Integer rtdb, const char *input)
     FILE *file;
 #if (defined(USE_FCD) || defined(WIN32)) && !defined(__MINGW32__)
     _fcd fstring;
-#else
-    char fstring[255];
 #endif
     int status;
     const char base[] = "temp";

src/python/nwchem_wrap.c

@@ -1797,12 +1797,6 @@ struct module_state {
 static struct module_state _state;
 #endif
 
-static PyObject* error_out(PyObject *m) {
-  struct module_state *st = GETSTATE(m);
-  PyErr_SetString(st->error, "something bad happened");
-  return NULL;
-}
-
 #if PY_MAJOR_VERSION >= 3
 
 static int nwchem_traverse(PyObject *m, visitproc visit, void *arg) {

src/python/task_python.c

@@ -42,7 +42,9 @@ int FATR task_python_(Integer *rtdb_ptr)
    wchar_t nwprogram[20];
    mbstowcs(nwprogram, "NWChem", strlen("NWChem") + 1);
 #else
+#if PY_VERSION_HEX < 0x03080000
    wchar_t *nwprogram = Py_DecodeLocale("NWChem", NULL);
+#endif   
 #endif
 #if PY_VERSION_HEX < 0x03080000
    Py_SetProgramName(nwprogram);

src/tools/check_mpi_inc.sh

@@ -0,0 +1,5 @@
+#!/usr/bin/env bash
+if [ ! -f ${NWCHEM_TOP}/src/mpi_include.txt ]; then
+    ${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include > ${NWCHEM_TOP}/src/mpi_include.txt
+fi
+cat  ${NWCHEM_TOP}/src/mpi_include.txt