Merge pull request #531 from wannier-developers/libwork2

Large number of updates in preparation for Wannier v4.0
wannier-developers · Jan 15, 2025 · 7f40c3c · 7f40c3c
2 parents 715f4b4 + 5bf85ed
commit 7f40c3c
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Showing 121 changed files with 114,043 additions and 3,794 deletions.
diff --git a/.gitignore b/.gitignore
@@ -1,14 +1,14 @@
-wannier90.x
-postw90.x
 .DS_Store
+libwannier*.a
+libwannier*.so.*
 make.inc
+postw90.x
 w90chk2chk.x
 w90spn2spn.x
-libwannier.a
-libwan2.a
-libwannier.so
-libwannier.dylib
+wannier90.x
 *~
 *.x.dSYM
 .vscode
 *.mod
+*.gcno
+*.gcda
diff --git a/Makefile b/Makefile
@@ -2,6 +2,9 @@ ifndef ROOTDIR
 ROOTDIR=.
 endif
 
+# include make.inc to determine if (last) build was serial or parallel via def/undef COMMS
+include make.inc
+
 REALMAKEFILE=../Makefile.2
 
 TAR := $(shell if which gnutar 1>/dev/null 2> /dev/null; then echo gnutar; else echo tar; fi )
@@ -26,8 +29,8 @@ install: default
 	if [ -f "utility/w90pov/w90pov" ]; then install -m755 "utility/w90pov/w90pov" "$(DESTDIR)$(PREFIX)/bin/w90pov"; fi;
 	if [ -f "utility/w90vdw/w90vdw.x" ]; then install -m755 "utility/w90vdw/w90vdw.x" "$(DESTDIR)$(PREFIX)/bin/w90vdw.x"; fi;
 	install -d $(DESTDIR)$(PREFIX)/lib/
-	if [ -f "libwannier.a" ]; then install -m644 "libwannier.a" "$(DESTDIR)$(PREFIX)/lib/libwannier.a"; fi;
-	if [ -f "libwannier.a" ]; then $(MAKE) pkgconfig; fi;
+	if [ -f "$(LIBRARYV2)" ]; then install -m644 "$(LIBRARYV2)" "$(DESTDIR)$(PREFIX)/lib/$(LIBRARYV2)"; fi;
+	if [ -f "$(LIBRARYV2)" ]; then $(MAKE) pkgconfig; fi;
 
 all: wannier lib post w90chk2chk w90pov w90vdw w90spn2spn
 
@@ -54,6 +57,9 @@ w90pov:
 w90vdw:
 	(cd $(ROOTDIR)/utility/w90vdw && $(MAKE) )
 
+w90py: dynlib
+	(cd $(ROOTDIR)/wrap && $(MAKE) )
+
 libs: lib
 
 PKGCONFIG_FILENAME = wannier.pc
@@ -84,14 +90,12 @@ clean:
 		$(MAKE) -f $(REALMAKEFILE) clean && \
 		cd ../ && rm -rf obj ; \
 	fi )
-	cd $(ROOTDIR)/docs && rm -r site
 	$(MAKE) -C $(ROOTDIR)/utility/w90pov clean
 	$(MAKE) -C $(ROOTDIR)/utility/w90vdw clean
 	cd $(ROOTDIR)/test-suite && ./clean_tests
 
 veryclean: clean
-	cd $(ROOTDIR) && rm -f wannier90.x postw90.x libwannier.a libwan2.a w90chk2chk.x w90spn2spn.x
-	cd $(ROOTDIR)/docs && rm -r site
+	cd $(ROOTDIR) && rm -f wannier90.x postw90.x w90chk2chk.x w90spn2spn.x libwannier90.{a,so.4} libwannier90_mpi.{a,so.4} *.{gcda,gcno}
 	cd $(ROOTDIR)/test-suite && ./clean_tests -i
 
 thedoc:
@@ -204,7 +208,11 @@ test-parallel: w90chk2chk wannier post
 	(cd $(ROOTDIR)/test-suite && ./run_tests --category=par --numprocs=4 )
 
 # Alias
+ifdef COMMS
 tests: test-serial test-parallel
+else
+tests: test-serial
+endif
 
 dist-lite:
 	@(cd $(ROOTDIR) && $(TAR) -cz --transform='s,^\./,wannier90/,' -f wannier90.tar.gz \

diff --git a/README.install b/README.install
@@ -100,13 +100,16 @@ Parallel builds
  Methods 1 and 2 require module files built by the same version of compiler that
  is to be used to compile wannier90.
 
- The specific interface to be used must be chosen by setting COMMS in make.inc
- to one of "mpi08", "mpi90" or "mpih" (plain "mpi" is the same as "mpi90"). 
-
- Particularly when wannier90 is to be used in library mode, the MPI interface
- specified by COMMS must be the same as that used in the calling code; otherwise
- using the fortran08 is recommended.
-
+ If you intend to link to libwannier90 from another program, then you may wish to
+ ensure that the MPI interface level (standard) used in compiling Wannier90
+ matches that of the calling program.  Three levels of Fortran MPI standard are
+ supported by Wannier90: Fortran90 (which uses a Fortran module), Fortran2008
+ (which uses a Fortran module that includes f2008 types for the different MPI 
+ objects) and a legacy Fortran77 interface (which uses the 'mpi.h' include file).
+ To specify a particular interface set:
+  COMMS=mpi08
+  COMMS=mpi90  (default, same as COMMS=mpi)
+  COMMS=mpih
 
 Linux x86,x86-64
 ----------------

diff --git a/config/make.inc.alpha b/config/make.inc.alpha
@@ -6,3 +6,6 @@ F90    = f90
 FCOPTS = -fast
 LDOPTS = -fast
 LIBS   = -lcxml
+
+# f90wrap location
+F90WRAP = f90wrap
diff --git a/config/make.inc.g95 b/config/make.inc.g95
@@ -6,6 +6,10 @@ FCOPTS = -O2
 LDOPTS = -O2
 
 
+
+# f90wrap location
+F90WRAP = f90wrap
+
 #=======================
 # ATLAS Blas and LAPACK
 #=======================

diff --git a/config/make.inc.gfort b/config/make.inc.gfort
@@ -15,6 +15,9 @@ LDOPTS =
 #LDOPTS = -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
 
 
+# f90wrap location
+F90WRAP = f90wrap
+
 #=======================
 # ATLAS Blas and LAPACK
 #=======================

diff --git a/config/make.inc.gfort.dynlib b/config/make.inc.gfort.dynlib
@@ -15,6 +15,9 @@ LDOPTS = -fPIC
 #LDOPTS = -fstrict-aliasing  -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
 
 
+# f90wrap location
+F90WRAP = f90wrap
+
 #=======================
 # ATLAS Blas and LAPACK
 #=======================

diff --git a/config/make.inc.gfort.travisci b/config/make.inc.gfort.travisci
diff --git a/config/make.inc.ifort b/config/make.inc.ifort
@@ -15,6 +15,9 @@ LDOPTS=-O2
 LIBDIR = /opt/intel/mkl/lib/intel64
 LIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread
 
+# f90wrap location
+F90WRAP = f90wrap
+
 #=======================
 # ATLAS Blas and LAPACK
 #=======================

diff --git a/config/make.inc.ifort_tcm b/config/make.inc.ifort_tcm
@@ -13,6 +13,9 @@ LDOPTS =
 #FCOPTS=-Ddebug -O0 -g -fno-omit-frame-pointer -debug extended -traceback -C -Ddebug -stand f95 -warn all
 #LDOPTS=-Ddebug -O0 -g -fno-omit-frame-pointer -debug extended -traceback -C -Ddebug -stand f95 -warn all
 
+# f90wrap location
+F90WRAP = f90wrap
+
 #========================================================
 # Intel mkl libraries. Set LIBPATH if not in default path
 #========================================================

diff --git a/config/make.inc.ifx b/config/make.inc.ifx
@@ -0,0 +1,24 @@
+
+#=====================================================
+# For Linux x86_64 with intel ifx
+#=====================================================
+F90=ifx
+
+COMMS=mpi08
+MPIF90=mpiifx
+
+# use of runtime checks deactivates optimisation for speed in ifx
+# disable "warning #8889: Explicit interface or EXTERNAL declaration is required."
+# disable "warning #10182: disabling optimization; runtime debug checks enabled"
+# disable "remark #10440: Note that use of a debug option without any optimization-level option will turnoff most compiler optimizations similar to use of '-O0'"
+FCOPTS=-fPIC -check all -warn all -g -diag-disable 8889,10182,10440
+FCOPTS=-O3 -fPIC -warn all -diag-disable 8889
+LDOPTS=$(FCOPTS)
+
+#========================================================
+# Intel mkl libraries. Set MKLROOT per hand if necessary
+#========================================================
+LIBS   = -L$(MKLROOT) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential
+
+# f90wrap location
+F90WRAP = f90wrap
diff --git a/config/make.inc.macosx.homebrew b/config/make.inc.macosx.homebrew
@@ -27,6 +27,9 @@ MPIF90=mpifort
 DYNLIBRARYEXTENSION=dylib
 SHAREDLIBFLAGS=-dynamiclib
 
+# f90wrap location
+F90WRAP = f90wrap
+
 ## Note: we could use -framework Accelerate, but we should
 ## then compile with the -ff2c option to gfortran to use
 ## C-style conventions for functions returning complex values -

diff --git a/config/make.inc.macosx.macports b/config/make.inc.macosx.macports
@@ -57,6 +57,9 @@ FCOPTS=-O2 -ff2c
 LDOPTS=-O2 -ff2c
 LIBS   =  -framework Accelerate
 
+# f90wrap location
+F90WRAP = f90wrap
+
 # other options: do not use -ff2c but instead:
 # port vecLibfort (wrapper to Accelerate): LIBS = -L/opt/local/lib -lvecLibFort
 # port atlas: LIBS = -L/opt/local/lib -lsatlas

diff --git a/config/make.inc.nag b/config/make.inc.nag
@@ -19,5 +19,8 @@ LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas
 #LIBS = -L$(LIBDIR)  -llapack -lblas
 
 
+# f90wrap location
+F90WRAP = f90wrap
+
 # ACML for blas and lapack
 LIBS = -lacml
diff --git a/config/make.inc.pathscale b/config/make.inc.pathscale
@@ -5,4 +5,7 @@ FCOPTS = -O3
 LDOPTS =
 LIBS   = -lacml
 
+# f90wrap location
+F90WRAP = f90wrap
+
 # ACML libraries are freely available from http://www.amd.com
diff --git a/config/make.inc.pgf90 b/config/make.inc.pgf90
@@ -11,6 +11,9 @@ F90 = pgf90
 FCOPTS = -fast
 LDOPTS =
 
+# f90wrap location
+F90WRAP = f90wrap
+
 # Debug options
 #FCOPTS  = -g -Mbounds -Mchkptr -Minform=warn -Mstandard
 #LDOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard

diff --git a/config/make.inc.xlf b/config/make.inc.xlf
@@ -17,3 +17,6 @@ LIBS   = -L$(LIBDIR) -llapack -lessl
 #        http://www.netlib.org/lapack/
 #        and (optionally) the essl wrappers
 #        http://www.netlib.org/lapack/essl/
+
+# f90wrap location
+F90WRAP = f90wrap