patch directive : fixed retrieval from urls ( fixes #1584 ) (#2039)

* patch directive : fixed retrieval from urls fixes #1584

 - add support for 'gz' archives
 - fixed bugs with URL patches
 - updated nwchem

* patch directive : added checksum to UrlPatch

 - refactored classes in patch.py
 - updated nwchem

* patch directive : added caching

lib/spack/spack/directives.py

@@ -259,7 +259,7 @@ def provides(pkg, *specs, **kwargs):
 
 
 @directive('patches')
-def patch(pkg, url_or_filename, level=1, when=None):
+def patch(pkg, url_or_filename, level=1, when=None, **kwargs):
     """Packages can declare patches to apply to source.  You can
        optionally provide a when spec to indicate that a particular
        patch should only be applied when the package's spec meets
@@ -271,7 +271,7 @@ def patch(pkg, url_or_filename, level=1, when=None):
     cur_patches = pkg.patches.setdefault(when_spec, [])
     # if this spec is identical to some other, then append this
     # patch to the existing list.
-    cur_patches.append(Patch(pkg, url_or_filename, level))
+    cur_patches.append(Patch.create(pkg, url_or_filename, level, **kwargs))
 
 
 @directive('variants')

lib/spack/spack/fetch_strategy.py

@@ -286,6 +286,8 @@ def expand(self):
                 "URLFetchStrategy couldn't find archive file",
                 "Failed on expand() for URL %s" % self.url)
 
+        if not self.extension:
+            self.extension = extension(self.archive_file)
         decompress = decompressor_for(self.archive_file, self.extension)
 
         # Expand all tarballs in their own directory to contain
@@ -313,7 +315,8 @@ def expand(self):
                     shutil.move(os.path.join(tarball_container, f),
                                 os.path.join(self.stage.path, f))
                 os.rmdir(tarball_container)
-
+        if not files:
+            os.rmdir(tarball_container)
         # Set the wd back to the stage when done.
         self.stage.chdir()
 

lib/spack/spack/patch.py

@@ -24,62 +24,106 @@
 ##############################################################################
 import os
 
-from llnl.util.filesystem import join_path
-
 import spack
-import spack.stage
 import spack.error
+import spack.stage
+import spack.fetch_strategy as fs
 
+from llnl.util.filesystem import join_path
 from spack.util.executable import which
 
-# Patch tool for patching archives.
-_patch = which("patch", required=True)
-
 
 class Patch(object):
-    """This class describes a patch to be applied to some expanded
-       source code."""
+    """Base class to describe a patch that needs to be applied to some
+    expanded source code.
+    """
+
+    @staticmethod
+    def create(pkg, path_or_url, level, **kwargs):
+        """
+        Factory method that creates an instance of some class derived from
+        Patch
+
+        Args:
+            pkg: package that needs to be patched
+            path_or_url: path or url where the patch is found
+            level: patch level
+
+        Returns:
+            instance of some Patch class
+        """
+        # Check if we are dealing with a URL
+        if '://' in path_or_url:
+            return UrlPatch(pkg, path_or_url, level, **kwargs)
+        # Assume patches are stored in the repository
+        return FilePatch(pkg, path_or_url, level)
 
     def __init__(self, pkg, path_or_url, level):
-        self.pkg_name = pkg.name
+        # Check on level (must be an integer > 0)
+        if not isinstance(level, int) or not level >= 0:
+            raise ValueError("Patch level needs to be a non-negative integer.")
+        # Attributes shared by all patch subclasses
         self.path_or_url = path_or_url
-        self.path = None
-        self.url = None
         self.level = level
+        # self.path needs to be computed by derived classes
+        # before a call to apply
+        self.path = None
 
         if not isinstance(self.level, int) or not self.level >= 0:
             raise ValueError("Patch level needs to be a non-negative integer.")
 
-        if '://' in path_or_url:
-            self.url = path_or_url
-        else:
-            pkg_dir = spack.repo.dirname_for_package_name(self.pkg_name)
-            self.path = join_path(pkg_dir, path_or_url)
-            if not os.path.isfile(self.path):
-                raise NoSuchPatchFileError(pkg_name, self.path)
-
     def apply(self, stage):
-        """Fetch this patch, if necessary, and apply it to the source
-           code in the supplied stage.
+        """Apply the patch at self.path to the source code in the
+        supplied stage
+
+        Args:
+            stage: stage for the package that needs to be patched
         """
         stage.chdir_to_source()
+        # Use -N to allow the same patches to be applied multiple times.
+        _patch = which("patch", required=True)
+        _patch('-s', '-p', str(self.level), '-i', self.path)
+
+
+class FilePatch(Patch):
+    """Describes a patch that is retrieved from a file in the repository"""
+    def __init__(self, pkg, path_or_url, level):
+        super(FilePatch, self).__init__(pkg, path_or_url, level)
 
-        patch_stage = None
-        try:
-            if self.url:
-                # use an anonymous stage to fetch the patch if it is a URL
-                patch_stage = spack.stage.Stage(self.url)
-                patch_stage.fetch()
-                patch_file = patch_stage.archive_file
-            else:
-                patch_file = self.path
-
-            # Use -N to allow the same patches to be applied multiple times.
-            _patch('-s', '-p', str(self.level), '-i', patch_file)
-
-        finally:
-            if patch_stage:
-                patch_stage.destroy()
+        pkg_dir = spack.repo.dirname_for_package_name(pkg.name)
+        self.path = join_path(pkg_dir, path_or_url)
+        if not os.path.isfile(self.path):
+            raise NoSuchPatchFileError(pkg.name, self.path)
+
+
+class UrlPatch(Patch):
+    """Describes a patch that is retrieved from a URL"""
+    def __init__(self, pkg, path_or_url, level, **kwargs):
+        super(UrlPatch, self).__init__(pkg, path_or_url, level)
+        self.url = path_or_url
+        self.md5 = kwargs.get('md5')
+
+    def apply(self, stage):
+        """Retrieve the patch in a temporary stage, computes
+        self.path and calls `super().apply(stage)`
+
+        Args:
+            stage: stage for the package that needs to be patched
+        """
+        fetcher = fs.URLFetchStrategy(self.url, digest=self.md5)
+        mirror = join_path(
+            os.path.dirname(stage.mirror_path),
+            os.path.basename(self.url)
+        )
+        with spack.stage.Stage(fetcher, mirror_path=mirror) as patch_stage:
+            patch_stage.fetch()
+            patch_stage.check()
+            patch_stage.cache_local()
+            patch_stage.expand_archive()
+            self.path = os.path.abspath(
+                os.listdir(patch_stage.path).pop()
+            )
+            super(UrlPatch, self).apply(stage)
 
 
 class NoSuchPatchFileError(spack.error.SpackError):

lib/spack/spack/stage.py

@@ -545,6 +545,10 @@ def chdir_to_source(self):
     def archive_file(self):
         return self[0].archive_file
 
+    @property
+    def mirror_path(self):
+        return self[0].mirror_path
+
 
 class DIYStage(object):
     """Simple class that allows any directory to be a spack stage."""

lib/spack/spack/util/compression.py

@@ -46,6 +46,9 @@ def decompressor_for(path, extension=None):
             path.endswith('.zip')):
         unzip = which('unzip', required=True)
         return unzip
+    if extension and re.match(r'gz', extension):
+        gunzip = which('gunzip', required=True)
+        return gunzip
     tar = which('tar', required=True)
     tar.add_default_arg('-xf')
     return tar

var/spack/repos/builtin/packages/nwchem/Config_libs66.patch

-Index: src/config/makefile.h
-===================================================================
---- src/config/makefile.h	(revision 27729)
-+++ src/config/makefile.h	(revision 27844)
-@@ -2257,11 +2258,7 @@
-   DEFINES += -DFDIST
- endif
- 
--_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}')
--
--ifeq ($(_TOOLS_BUILD),Y)
- _USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}')
--endif
- 
- ifeq ($(_USE_SCALAPACK),Y)
-   DEFINES += -DSCALAPACK
-@@ -2286,8 +2283,8 @@
- 	      -brename:.pdgetrf_,.pdgetrf \
- 	      -brename:.pdgetrs_,.pdgetrs 
- endif
--  CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS)
- endif
-+  CORE_LIBS += $(ELPA) $(SCALAPACK)
- 
- ifdef USE_64TO32
-       CORE_LIBS +=  -l64to32
-@@ -2436,18 +2433,11 @@
-  DEFINES += -DUSE_F90_ALLOCATABLE
- endif
- 
--ifeq ($(_TOOLS_BUILD),Y)
- # lower level libs used by communication libraries 
- COMM_LIBS=  $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-)
- COMM_LIBS +=  $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-)
- #comex bit
--HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}')
--ifeq ($(HAVE_COMEX),Y)
--COMM_LIBS +=  $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-)
--#we often need pthread, let's add it
--COMM_LIBS += -lpthread
--endif
--endif
-+COMM_LIBS +=  $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread
- ifdef COMM_LIBS 
-  CORE_LIBS += $(COMM_LIBS) 
- endif 

var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch

-Index: src/config/makefile.h
-===================================================================
---- src/config/makefile.h	(revision 28470)
-+++ src/config/makefile.h	(revision 28471)
-@@ -910,6 +910,7 @@
-         GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
-         GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
-         GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
-+        GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
-         endif
-         ifeq ($(GNU_GE_4_6),true)
-         DEFINES  += -DGCC46
-@@ -921,6 +922,9 @@
-           
-           FOPTIONS += -Warray-bounds
-         endif
-+        ifeq ($(GNU_GE_6),true)
-+         FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
-+        endif
-         ifdef USE_OPENMP
-            FOPTIONS  += -fopenmp
-            LDOPTIONS += -fopenmp
-@@ -1067,6 +1071,7 @@
-         GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
-         GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
-         GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
-+        GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
-         ifeq ($(GNU_GE_4_6),true)
-          DEFINES  += -DGCC46
-         endif
-@@ -1076,6 +1081,9 @@
- #gone          FFLAGS_FORGA += -fno-aggressive-loop-optimizations
-           FOPTIONS += -Warray-bounds
-         endif # GNU_GE_4_8
-+        ifeq ($(GNU_GE_6),true)
-+         FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
-+        endif
-         endif # GNUMAJOR
- 
-         ifdef USE_OPENMP

var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch

---- src/config/makefile.h.orig	2016-07-22 08:45:52.100229544 -0700
-+++ src/config/makefile.h	2016-07-22 08:49:00.321422169 -0700
-@@ -1565,6 +1565,7 @@
-         GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
-         GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
-         endif
-+        GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
-         ifeq ($(GNU_GE_4_6),true)
-           DEFINES  += -DGCC46
-         endif
-@@ -1942,6 +1943,10 @@
-         FOPTIMIZE  += -O3 
-         FOPTIMIZE  += -mfpmath=sse -ffast-math
-         FOPTIMIZE  += -fprefetch-loop-arrays #-ftree-loop-linear
-+        ifeq ($(GNU_GE_6),true)
-+         FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
-+        endif
-+
-         ifeq ($(GNU_GE_4_8),true)
-           FOPTIMIZE  += -ftree-vectorize   -fopt-info-vec
-         endif

var/spack/repos/builtin/packages/nwchem/Util_getppn.patch

-Index: src/util/util_getppn.c
-===================================================================
---- src/util/util_getppn.c	(revision 27443)
-+++ src/util/util_getppn.c	(working copy)
-@@ -32,7 +33,9 @@
- void FATR util_getppn_(Integer *ppn_out){
- 
- #if defined(__bgq__)
--    *ppn_out = Kernel_ProcessCount();
-+  *ppn_out = (Integer) Kernel_ProcessCount();
-+  return;
-+  if(0) {
- #elif MPI_VERSION >= 3
- 
-     int err;

var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch

-Index: src/util/GNUmakefile
-===================================================================
---- src/util/GNUmakefile	(revision 27774)
-+++ src/util/GNUmakefile	(revision 27782)
-@@ -234,7 +234,7 @@
- 
-     USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \
-                 ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \
--		util_test_cholesky.F
-+		util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F
- 
- ifdef SPEECH
-    LIB_DEFINES += -DSPEECH
-@@ -254,6 +254,7 @@
- ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
- DEFINES += -DNEED_LOC
- LIB_DEFINES += -DNO_UTIL_TESTS
-+LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel
- endif
- 
- ifdef SLURM

var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch

-Index: src/nwdft/scf_dft/dft_scf.F
-===================================================================
---- src/nwdft/scf_dft/dft_scf.F	(revision 28116)
-+++ src/nwdft/scf_dft/dft_scf.F	(revision 28117)
-@@ -1884,6 +1884,13 @@
-          if (abs(Edisp).gt.0.0d0) then
-           write(LuOut,224)Edisp
-          endif
-+         if (cosmo_on.and.cosmo_phase.eq.2) then
-+          if (do_cosmo_smd) then
-+           write(LuOut,225) ecosmo+gcds
-+          else
-+           write(LuOut,225) ecosmo
-+          end if
-+         endif
-          if (do_zora) write(luout,2221) ener_scal
-          write(luout,2222) rho_n
-          write(luout,2223) dft_time
-@@ -2457,6 +2464,7 @@
-      &     '       Correlation energy =', f22.12/
-      &     ' Nuclear repulsion energy =', f22.12/)
-  224  format('    Dispersion correction =', f22.12/)
-+ 225  format('             COSMO energy =', f22.12/)
- c
-  2221 format('       Scaling correction =', f22.12/)
-  2222 format(' Numeric. integr. density =', f22.12/)

var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch

-Index: src/solvation/hnd_cosmo_lib.F
-===================================================================
---- src/solvation/hnd_cosmo_lib.F	(revision 27880)
-+++ src/solvation/hnd_cosmo_lib.F	(revision 27881)
-@@ -92,26 +92,32 @@
- c    &    i_init,init))
- c    & call errquit('hnd_cosset, malloc of init  failed',911,MA_ERR)
- c
--      stat = .true.
--      stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)
--      stat = stat.and.ma_push_get(mt_dbl,  nat,"ratm",l_i20,i20)
--      stat = stat.and.ma_push_get(mt_int,  nat,"nspa",l_i30,i30)
--      stat = stat.and.ma_push_get(mt_int,  nat,"nppa",l_i40,i40)
--      stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)
--      stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)
--      stat = stat.and.ma_push_get(mt_int,  mxface,"ijkseg",l_i70,i70)
--      stat = stat.and.ma_push_get(mt_log,  mxface*nat,"insseg",
--     &                                                l_i80,i80)
--      stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",
--     &                                                l_i90,i90)
--      stat = stat.and.ma_push_get(mt_int,  mxface*nat,"ijkspa",
--     &                                                l_i100,i100)
--      stat = stat.and.ma_push_get(mt_int,  mxface*nat,"numpps",
--     &                                                l_i110,i110)
--      stat = stat.and.ma_push_get(mt_dbl,3*mxapex    ,"apex",
--     &                                                l_i120,i120)
--      stat = stat.and.ma_push_get(mt_dbl,  mxface*nat,"xyzff",
--     &                                                l_i130,i130)
-+      if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10))
-+     c     call errquit('hndcosset: not enuf mem',0,MA_ERR)
-+      if(.not.ma_push_get(mt_dbl,  nat,"ratm",l_i20,i20))
-+     c     call errquit('hndcosset: not enuf mem',1,MA_ERR)
-+      if(.not.ma_push_get(mt_int,  nat,"nspa",l_i30,i30))
-+     c     call errquit('hndcosset: not enuf mem',2,MA_ERR)
-+      if(.not.ma_push_get(mt_int,  nat,"nppa",l_i40,i40))
-+     c     call errquit('hndcosset: not enuf mem',3,MA_ERR)
-+      if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50))
-+     c     call errquit('hndcosset: not enuf mem',4,MA_ERR)
-+      if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60))
-+     c     call errquit('hndcosset: not enuf mem',5,MA_ERR)
-+      if(.not.ma_push_get(mt_int,  mxface,"ijkseg",l_i70,i70))
-+     c     call errquit('hndcosset: not enuf mem',6,MA_ERR)
-+      if(.not.ma_push_get(mt_log,  mxface*nat,"insseg",l_i80,i80))
-+     c     call errquit('hndcosset: not enuf mem',7,MA_ERR)
-+      if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90))
-+     c     call errquit('hndcosset: not enuf mem',8,MA_ERR)
-+      if(.not.ma_push_get(mt_int,  mxface*nat,"ijkspa",l_i100,i100))
-+     c     call errquit('hndcosset: not enuf mem',9,MA_ERR)
-+      if(.not.ma_push_get(mt_int,  mxface*nat,"numpps",l_i110,i110))
-+     c     call errquit('hndcosset: not enuf mem',10,MA_ERR)
-+      if(.not.ma_push_get(mt_dbl,3*mxapex    ,"apex",l_i120,i120))
-+     c     call errquit('hndcosset: not enuf mem',11,MA_ERR)
-+      if(.not.ma_push_get(mt_dbl,  mxface*nat,"xyzff",l_i130,i130))
-+     c     call errquit('hndcosset: not enuf mem',12,MA_ERR)
- c     i10 =init                    ! xyzatm(3,nat)
- c     i20 =i10 +3*nat              !   ratm(  nat)
- c     i30 =i20 +  nat              !   nspa(  nat)
-@@ -129,9 +135,10 @@
- c
-       call hnd_cossrf(nat,c,radius,nat,mxface,mxapex,
-      1                dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40),
--     2                int_mb(i50),dbl_mb(i60),int_mb(i70),
--     3                log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110),
-+     2                int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80),
-+     3                dbl_mb(i90),int_mb(i100),int_mb(i110),
-      4                dbl_mb(i120),dbl_mb(i130),rtdb)
-+
- c
- c     ----- release memory block -----
- c
-@@ -157,7 +164,7 @@
- #include "global.fh"
- #include "stdio.fh"
- #include "cosmoP.fh"
--c
-+#include "mafdecls.fh"
-       integer rtdb, nat
-       integer mxatm
-       integer mxfac
-@@ -261,6 +268,7 @@
- c
- c     ----- create -solvent accessible surface- of the molecule -----
- c
-+
-       call hnd_cossas(nat,xyzatm,ratm,mxatm,
-      1                nspa,nppa,xyzspa,ijkspa,
-      2                nseg,nfac,xyzseg,ijkseg,insseg,
-@@ -366,6 +374,7 @@
- #include "stdio.fh"
- #include "bq.fh"
- #include "prop.fh"
-+cnew
- #include "cosmoP.fh"
- c
-       integer rtdb    !< [Input] The RTDB handle
-@@ -410,7 +419,6 @@
-       integer          numpps(  mxface,mxatom)
-       double precision  xyzff(  mxface,mxatom)
-       double precision zero, one
--      data zero    /0.0d+00/
-       data one     /1.0d+00/
-       integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
-       integer l_efclb, k_efclb, k_efciat, l_efciat
-@@ -464,7 +472,7 @@
-          do i=1,mxface
-             ijkspa(i,iat)=0
-             numpps(i,iat)=0
--            xyzff(i,iat)=zero
-+            xyzff(i,iat)=0d0
-          enddo
-       enddo
- c
-@@ -473,7 +481,7 @@
- c
-       do iat=1,nat
- c
--         if(ratm(iat).ne.zero) then
-+         if(ratm(iat).ne.0d0) then
-             do iseg=1,nseg
-                ijkspa(iseg,iat)=ijkseg(iseg)
-                xyzff(iseg,iat)=one
-@@ -515,7 +523,7 @@
-                    enddo
-                  endif
-                else if (do_cosmo_model.eq.DO_COSMO_YK) then
--                 if((jat.ne.iat).and.(ratm(jat).ne.zero)
-+                 if((jat.ne.iat).and.(ratm(jat).ne.0d0)
-      1                        .and.(dij.lt.(ratm(iat)+rout(jat)))) then
-                    do iseg=1,nseg
-                      dum=dist(xyzspa(1,iseg,iat),
-@@ -615,7 +623,7 @@
- c
-       nefc = 0
-       do iat=1,nat
--         if(ratm(iat).ne.zero) then
-+         if(ratm(iat).ne.0d0) then
-             do iseg=1,nseg
-                if(.not.insseg(iseg,iat)) nefc = nefc+1
-             enddo
-@@ -639,11 +647,11 @@
- c           save segment surfaces
- c           save segment to atom mapping
- c
--      srfmol=zero
--      volmol=zero
-+      srfmol=0d0
-+      volmol=0d0
-       ief   =0
-       do iat=1,nat
--         if(ratm(iat).ne.zero) then
-+         if(ratm(iat).ne.0d0) then
-             if (do_cosmo_model.eq.DO_COSMO_KS) then
-               ratm_real=ratm(iat)-rsolv/bohr
-             else if (do_cosmo_model.eq.DO_COSMO_YK) then
-@@ -720,7 +728,7 @@
-       endif
- c
-       do ief=1,nefc
--         dbl_mb(k_efcz+ief-1)=zero
-+         dbl_mb(k_efcz+ief-1)=0d0
-       enddo
-       do ief=1,nefc
-          byte_mb(k_efclb+(ief-1)*8)='        '
-@@ -877,6 +885,8 @@
-       implicit double precision (a-h,o-z)
- #include "global.fh"
- #include "stdio.fh"
-+cnew
-+#include "cosmoP.fh"
- c
- c              ----- starting from -icosahedron- -----
- c

var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch

-Index: src/dplot/dplot_input.F
-===================================================================
---- src/dplot/dplot_input.F	(revision 27986)
-+++ src/dplot/dplot_input.F	(revision 27987)
-@@ -63,6 +63,7 @@
-       iroot     = 1
-       ltransden = .true.
-       ldiffden = .false.
-+      tol_rho = 1d-40
- c
- c     try to get a scf movecs
- c
-@@ -263,10 +264,10 @@
-       goto 10
- c
-  1998 continue
--      tol_rho = 1d-15
-       If (.not. inp_f(tol_rho))
-      &  Call ErrQuit('DPlot_Input: failed to read tol_rho',0,
-      &     INPUT_ERR)
-+      tol_rho=max(1d-99,tol_rho)
-       goto 10
- c
-  1999 continue
-Index: src/dplot/dplot_dump.F
-===================================================================
---- src/dplot/dplot_dump.F	(revision 27986)
-+++ src/dplot/dplot_dump.F	(revision 27987)
-@@ -90,7 +90,7 @@
-      .              No_Of_Spacings(3))
- 99498          format(6E13.5)
-             enddo
--            else
-+         else
-             Do i = 1, nGrid
-                Write(Out_Unit,'(f15.10)')values(i)
-             End Do
-@@ -107,6 +107,7 @@
-             End Do
-             AppCh = Sum*Volume
-             Write(LuOut,*)
-+            Write(LuOut,'(a,e30.5)')'  Tol_rho              = ',tol_rho
-             Write(LuOut,'(a,f30.5)')'  Sum of elements      = ',sum
-             Write(LuOut,'(a,f30.5)')'  Integration volume   = ',volume
-             Write(LuOut,'(a,f30.5)')'  Integrated Charge    = ',AppCh

var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch

-Index: src/driver/opt_drv.F
-===================================================================
---- src/driver/opt_drv.F	(revision 28005)
-+++ src/driver/opt_drv.F	(revision 28006)
-@@ -1641,7 +1641,7 @@
-       double precision lattice(6), scaler(3) ! periodic scaling
-       double precision dum1,dum2,dum3
-       double precision smalleig
--      parameter (smalleig = 1.0d-4)
-+      parameter (smalleig = 1.0d-8)
-       logical geom_print_zmatrix
-       external geom_print_zmatrix
-       logical ophigh

var/spack/repos/builtin/packages/nwchem/ga_argv.patch

-Index: src/tools/ga-5-4/gaf2c/gaf2c.c
-===================================================================
---- src/tools/ga-5-4/gaf2c/gaf2c.c	(revision 10630)
-+++ src/tools/ga-5-4/gaf2c/gaf2c.c	(revision 10631)
-@@ -106,6 +106,7 @@
-     }
-     *argc = iargc;
-     *argv = iargv;
-+    iargv[iargc] = 0;
- }
- 
- 
-Index: src/tools/ga-5-4/tcgmsg/fapi.c
-===================================================================
---- src/tools/ga-5-4/tcgmsg/fapi.c	(revision 10630)
-+++ src/tools/ga-5-4/tcgmsg/fapi.c	(revision 10631)
-@@ -197,6 +197,7 @@
-         argv[i] = strdup(arg);
-     }
- 
-+    argv[argc] = 0;
-     tcgi_pbegin(argc, argv);
-     free(argv);
- }

var/spack/repos/builtin/packages/nwchem/ga_defs.patch

-Index: src/util/util_mpinap.c
-===================================================================
---- src/util/util_mpinap.c	(revision 28079)
-+++ src/util/util_mpinap.c	(revision 28083)
-@@ -17,7 +17,7 @@
- #ifdef MPI
-   MPI_Comm_rank(MPI_COMM_WORLD,&myid);
- #else
--  myid=ga_nodeid_();
-+  myid=GA_Nodeid();
- #endif
-   sleeptime=(myid+1)/((long) *factor);
- #ifdef DEBUG
-Index: src/util/util_getppn.c
-===================================================================
---- src/util/util_getppn.c	(revision 28079)
-+++ src/util/util_getppn.c	(revision 28083)
-@@ -8,6 +8,7 @@
- #include <unistd.h>
- #include <mpi.h>
- #include "ga.h"
-+#include "ga-mpi.h"
- #include "typesf2c.h"
- 
- #if defined(__bgq__)

var/spack/repos/builtin/packages/nwchem/package.py

@@ -44,26 +44,33 @@ class Nwchem(Package):
     depends_on('python@2.7:2.8', type=nolink)
 
     # patches for 6.6-27746:
-    # TODO: add support for achived patches, i.e.
-    # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz
-    patch('Config_libs66.patch', when='@6.6', level=0)
-    patch('Gcc6_optfix.patch', when='@6.6', level=0)
-    patch('Util_gnumakefile.patch', when='@6.6', level=0)
-    patch('cosmo_dftprint.patch', when='@6.6', level=0)
-    patch('cosmo_meminit.patch', when='@6.6', level=0)
-    patch('dplot_tolrho.patch', when='@6.6', level=0)
-    patch('driver_smalleig.patch', when='@6.6', level=0)
-    patch('ga_argv.patch', when='@6.6', level=0)
-    patch('ga_defs.patch', when='@6.6', level=0)
-    patch('raman_displ.patch', when='@6.6', level=0)
-    patch('sym_abelian.patch', when='@6.6', level=0)
-    patch('tddft_mxvec20.patch', when='@6.6', level=0)
-    patch('tools_lib64.patch', when='@6.6', level=0)
-    patch('txs_gcc6.patch', when='@6.6', level=0)
-    patch('Util_getppn.patch', when='@6.6', level=0)
-    patch('xccvs98.patch', when='@6.6', level=0)
-    patch('zgesdv.patch', when='@6.6', level=0)
-    patch('Gcc6_macs_optfix.patch', when='@6.6', level=0)
+    urls_for_patches = {
+        '@6.6': [
+            ('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'f91c6a04df56e228fe946291d2f38c9a'),
+            ('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'b71e8dbad27f1c97b60a53ec34d3f6e0'),
+            ('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', 'cc4be792e7b5128c3f9b7b1167ade2cf'),
+            ('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', '1d94685bf3b72d8ecd40c46334348ca7'),
+            ('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'b19cade61c787916a73a4aaf6e2445d6'),
+            ('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', 'b9aecc516a3551dcf871cb2f066598cb'),
+            ('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '0a5bdad63d2d0ffe46b28db7ad6d9cec'),
+            ('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'c3f609947220c0adb524b02c316b5564'),
+            ('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '7a665c981cfc17187455e1826f095f6f'),
+            ('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ed334ca0b2fe81ce103ef8cada990c4c'),
+            ('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', '0c3cab4d5cbef5acac16ffc5e6f869ef'),
+            ('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', '8fd5a11622968ef4351bd3d5cddce8f2'),
+            ('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '64dcf27f3c6ced2cadfb504fa66e9d08'),
+            ('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '56595a7252da051da13f94edc54fe059'),
+            ('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', 'c6642c21363c09223784b47b8636047d'),
+            ('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', 'af74ea2e32088030137001ce5cb047c5'),
+            ('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', '8dec8ee198bf5ec4c3a22a6dbf31683c'),
+            ('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'a891a2713aac8b0423c8096461c243eb'),
+            ('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '2dc997d4ab3719ac7964201adbc6fd79')
+        ]
+    }
+    # Iterate over patches
+    for condition, urls in urls_for_patches.iteritems():
+        for url, md5 in urls:
+            patch(url, when=condition, level=0, md5=md5)
 
     def install(self, spec, prefix):
         scalapack = spec['scalapack'].scalapack_libs

var/spack/repos/builtin/packages/nwchem/raman_displ.patch

-Index: src/property/raman_input.F
-===================================================================
---- src/property/raman_input.F	(revision 28032)
-+++ src/property/raman_input.F	(revision 28033)
-@@ -47,6 +47,7 @@
- c
- c  set some defaults
- c
-+      field=' '
-       plot = 'normal' ! normal or resonance
-       line = 'lorentzian' !  lorentzian (l) or gaussian (g) lineshape
-       width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm
-@@ -54,7 +55,6 @@
-       hyperraman = .false. ! flag to calculate hyperaman terms
-       vroa = .false. ! flag to calculate vibrational raman spec
-       rmmodes = 0
--      first = 7
-       last = 10000
-       low = 0.0D+00
-       high = 100000.0D+00
-@@ -132,9 +132,9 @@
-       else if(inp_compare(.false.,'first',test)) then
-          if(.not. inp_i(first))
-      $     call errquit(pname//'missing value for first',911, INPUT_ERR)
--         if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first))
--     $     call errquit(pname//'rtdb put failed',0, RTDB_ERR)
--c        --- determine first normal mode to use ---
-+c        --- not setting default here, it will be set later after
-+c            frequency calculation has been done so we know if we have
-+c            a linear molecule or not
-       else if(inp_compare(.false.,'last',test)) then
-          if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last)
-      $     call errquit(pname//'missing value for last',911, INPUT_ERR)
-Index: src/property/task_raman.F
-===================================================================
---- src/property/task_raman.F	(revision 28032)
-+++ src/property/task_raman.F	(revision 28033)
-@@ -59,6 +59,7 @@
- 
-       integer j,pos,first0 ! FA-06-15-12
-       logical preraman     ! FA-06-18-12
-+      logical linear
- 
-       character*32 pname
- 
-@@ -107,6 +108,12 @@
-      $   call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR)
-       endif
- c
-+c --------Figure out if molecule is linear------------    
-+
-+c     if vib module doesn't list molecule as linear, assume it is not
-+      if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear))
-+     $      linear=.false.
-+c
- c --------Create/load reference geometry to get the number of atoms------------    
- 
-       if (.not.geom_create(geom,'geometry')) call errquit
-@@ -116,7 +123,11 @@
-       if (.not. geom_ncent(geom,nat)) 
-      &  call errquit(pname//'geom_ncent failed?',3, GEOM_ERR)
-       nc = nat*3
--      rmmodes = nc-6
-+      if (linear) then
-+        rmmodes = nc-5
-+      else
-+        rmmodes = nc-6
-+      end if
- 
- c      if (ga_nodeid().eq.0) then
- c       write(*,1) nat,nc,rmmodes
-@@ -146,8 +157,13 @@
-      $      low  = 0.0D+00 ! lowest wavenumber  normal mode to use
-       if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high))
-      $      high = 100000.0D+00 ! Highest wavenumber normal mode to use
--      if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
--     $      first = 7 ! first normal mode to use
-+      if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
-+            if (linear) then
-+              first = 6 ! first normal mode to use
-+            else
-+              first = 7 ! first normal mode to use
-+            end if
-+      end if
-       if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last))
-      $      last = 10000 ! last normal mode to use
-       if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman))
-@@ -156,7 +172,11 @@
-      $      vroa = .false. ! # flag to calculate vibrational 
-       if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman))
-      $      preraman = .false. ! # flag to do task_freq() and leave
--      first0=7 ! constant
-+      if (linear) then
-+        first0=6 ! constant
-+      else
-+        first0=7 ! constant
-+      end if
- c ======== FA-debug =============== START
- c      if (ga_nodeid().eq.0) then
- c       write(*,2) plot,line,width,step_size,steps
-@@ -172,8 +192,13 @@
-          rmmodes = nc
- c
- c --- in case we want overide the defaults for modes to include ---
--         if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
--     $      first = 7 ! srtep size for displacement along modes
-+         if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
-+            if (linear) then
-+              first = 6 ! srtep size for displacement along modes
-+            else
-+              first = 7 ! srtep size for displacement along modes
-+            end if
-+         end if
-       endif 
- c
- c ----------alocate space for freq and normal modes----------------------------
-@@ -294,7 +319,7 @@
- c ------------enough setup really do the calculation------------------------
-       if (.not.preraman) then
-       call task_raman_doit(rtdb,geom,nc,nat,
--     &                     first0, ! = 7 constant
-+     &                     first0, ! = 6 or 7
-      &                     first,last,rmmodes,
-      &                     steps,nfreq,plot,line,width,
-      &                     step_size,
-@@ -336,7 +361,7 @@
- c
- c     == perform raman calculation ==
-       subroutine task_raman_doit(rtdb,geom,nc,nat,
--     &                           first0, ! = 7 constant
-+     &                           first0, ! = 6 or 7
-      &                           first,last,rmmodes,
-      &                           steps,nfreq,
-      &                           plot,line,width,
-@@ -495,7 +520,7 @@
-      &             lbl_raman,  ! in: raman label
-      &             begin,      ! in: 
-      &             last,       ! in: 
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -519,7 +544,7 @@
-      &             lbl_raman,  ! in: raman label
-      &             mode_ini,   ! in: 
-      &             mode_end,   ! in: 
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -541,7 +566,7 @@
-      &             lbl_raman,  ! in: raman label
-      &             begin,      ! in: starting mode
-      &             last,       ! in: ending   mode
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -596,7 +621,7 @@
-      &             rmmodes,    ! in: total nr. modes
-      &             rminfo,     ! in: stores raman info
-      &             nc,nat,     ! in: (nc,nat)=(nr coord,nr atoms)
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -757,7 +782,8 @@
-      &                 step_size,
-      &                 rminfo,
-      &                 eigenvecs,
--     &                 mass)
-+     &                 mass,
-+     &                 first0)
- c ======== FA: Writing to file rminfo ========= START
- c         if (ga_nodeid().eq.0)
- c     &     write(*,*) 'BEF raman_write() ...'
-@@ -783,7 +809,7 @@
-      &             lbl_raman,  ! in: raman label
-      &             begin,      ! in: starting mode
-      &             last,       ! in: ending   mode
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -890,7 +916,7 @@
-      &             rmmodes,    ! in: total nr. modes
-      &             rminfo,     ! in: stores raman info
-      &             nc,nat,     ! in: (nc,nat)=(nr coord,nr atoms)
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -915,7 +941,7 @@
-      &             lbl_raman,  ! in: raman label
-      &             mode_ini,   ! in: 
-      &             mode_end,   ! in: 
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -1036,7 +1062,7 @@
-      &             rmmodes,    ! in: total nr. modes
-      &             rminfo,     ! in: stores raman info
-      &             nc,nat,     ! in: (nc,nat)=(nr coord,nr atoms)
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -1058,7 +1084,7 @@
-      &             lbl_raman,  ! in: raman label
-      &             begin,      ! in: 
-      &             last,       ! in: 
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-@@ -1139,7 +1165,7 @@
-      &             rmmodes,    ! in: total nr. modes
-      &             rminfo,     ! in: stores raman info
-      &             nc,nat,     ! in: (nc,nat)=(nr coord,nr atoms)
--     &             first0,     ! in: = 7 constant
-+     &             first0,     ! in: = 6 or 7
-      &             eigenvecs,  ! in: hessian data (modes)
-      &             eigenvals,  ! in: hessian data (frequencies)
-      &             mass,       ! in: mass(i) i=1,nat
-Index: src/property/raman.F
-===================================================================
---- src/property/raman.F	(revision 28032)
-+++ src/property/raman.F	(revision 28033)
-@@ -29,8 +29,8 @@
-       integer rtdb    ! [input] rtdb handle
-       integer natom   ! [input] number of atoms
-       integer nat3    ! [input] 3*number of atoms
--      integer first   ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman)
--      integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc)
-+      integer first   ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman)
-+      integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc)
-       integer rmmodes ! # of raman active modes
- 
-       double precision rminfo(rmmodes,4) ! data for raman spec
-@@ -41,6 +41,10 @@
-       double precision ncoords(3,natom)    ! [scratch] coords after step
-       double precision steps(3,natom)     ! [scratch] step generated by vector and scaled
- c
-+      double precision length_of_step, scale
-+      double precision ddot
-+      external ddot
-+c
-       parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS
- c -------------determine sign of the step---------------------------------
-       if (iii.eq.1) then
-@@ -57,13 +61,16 @@
- c     &       i4,',',i4,',',i4,',',i4,',',f15.8,')')
- c ======= FA-check rminfo(x,1) ======== END   
- c --------------------------------------------------------------------
--        ivec = 1
--        do iatom = 1,natom
--          do ixyz = 1,3
--            steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode)
--            ivec = ivec + 1
--          enddo ! ixyz
--        enddo ! iatom
-+      ivec = 1
-+      do iatom = 1,natom
-+        do ixyz = 1,3
-+          steps(ixyz,iatom)=eigenvecs(ivec,imode)
-+          ivec = ivec + 1
-+        enddo ! ixyz
-+      enddo ! iatom
-+      length_of_step = sqrt(ddot(nat3,steps,1,steps,1))
-+      scale = sign*step_size/length_of_step
-+      call dscal(nat3,scale,steps,1)
- 
-       call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords 
-       if (.not. geom_cart_coords_set(geom,ncoords))
-@@ -85,7 +92,8 @@
-      &                    step_size,! in : step of finite differencing
-      &                    rminfo,   ! in : Raman data
-      &                    eigenvecs,! in : normal modes eigenvectors (nat3,nat3)
--     &                    mass)     ! in : mass
-+     &                    mass,     ! in : mass
-+     &                    first0)   ! in : first nonzero mode (6 or 7)
- c
- c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011)
- c          Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012)
-@@ -108,6 +116,7 @@
-       integer imode   ! mode #
-       integer natom   ! [input] number of atoms
-       integer nat3    ! [input] 3*number of atoms
-+      integer first0  ! [input] first nonzero mode (6 or 7)
- c
-       double precision rminfo(rmmodes,4) ! raman data
-       double precision step_size,stepsize ! [input] step of finite differencing
-@@ -134,7 +143,7 @@
-       call dfill(3*natom,0.0D+00,tmode,1) ! 
- c zero
-       stepsize = zero
--      m = imode - 6 
-+      m = imode - first0 + 1
-       j=1
-       i=1
-       ar2   = zero ! alpha real

var/spack/repos/builtin/packages/nwchem/sym_abelian.patch

-Index: src/symmetry/sym_abelian.F
-===================================================================
---- src/symmetry/sym_abelian.F	(revision 27901)
-+++ src/symmetry/sym_abelian.F	(revision 27902)
-@@ -10,9 +10,11 @@
- c
-       character*8 group
-       integer nab, ind
--      parameter (nab = 8)
-+      parameter (nab = 18)
-       character*4 ab(nab)
--      data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/
-+      data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h',
-+     C     'C3','C4','C5','C6','C7','C8',
-+     C     'C3h','C4h','C5h','C6h'/
- c
-       call sym_group_name(geom, group)
- c