[Q-e-developers] trunk version of QE

[Anton Kozhevnikov]

Dear QE developers!
The current trunk version of QE is very hard to compile on non-Linux
environment.

1. On OSX 'fox' and 'FoX' are the same directory. This breaks the configure
script and the FoX library can't be configured and installed. I had to
patch the extlibs_makefile like this
diff --git a/install/extlibs_makefile b/install/extlibs_makefile
index 3a834c4..032b9a9 100644
--- a/install/extlibs_makefile
+++ b/install/extlibs_makefile
@@ -78,9 +78,11 @@ libiotk:

 libfox:
        if test ! -d ../FoX; then \
-       (gzip -dc ../archive/fox.tgz | (cd ../; tar -xvf -)); \
-       cd ../fox/; export FC=$(F90); ./configure --prefix=$(TOPDIR)/FoX ;\
-       cd ../fox; $(MAKE) install; rm -fr ../fox;fi
+       mkdir ../FoX; \
+       cd ../Fox; \
+       tar zxvf ../archive/fox.tgz;\
+       cd ./fox; export FC=$(F90); ./configure --prefix=$(TOPDIR)/FoX ;\
+       cd ../fox; $(MAKE) install; fi

2. There are missing symbols in FFT (with the default -D__FFTW flag). The
following patch was applied

diff --git a/FFTXlib/Makefile b/FFTXlib/Makefile
index b0325f3..0d9f717 100644
--- a/FFTXlib/Makefile
+++ b/FFTXlib/Makefile
@@ -27,7 +27,8 @@ fft_error.o  \
 fft_stick.o  \
 fft_types.o \
 tg_gather.o \
-fft_param.o
+fft_param.o \
+fft_stick.o


 all : libqefft.a
diff --git a/FFTXlib/fft_stick.c b/FFTXlib/fft_stick.c
index fd69d58..9e890e7 100644
--- a/FFTXlib/fft_stick.c
+++ b/FFTXlib/fft_stick.c
@@ -136,7 +136,7 @@ int fftw_inplace_drv_3d
    return 0;
 }

-int ft_x_stick_single
+int fft_x_stick_single_
 (fftw_plan *p, FFTW_COMPLEX *a, int *nx, int *ny, int *nz, int *ldx, int
*ldy )
 {

@@ -158,7 +158,7 @@ int ft_x_stick_single
 }


-int fft_z_stick_single (fftw_plan *p, FFTW_COMPLEX *a, int *ldz)
+int fft_z_stick_single_ (fftw_plan *p, FFTW_COMPLEX *a, int *ldz)

3. Duplicate symbols in the iterative solver:

duplicate symbol _cdiaghg_ in:
    ../../KS_Solvers/Davidson/libdavid.a(cdiaghg.o)
    ../../KS_Solvers/CG/libcg.a(cdiaghg.o)
duplicate symbol _pcdiaghg_ in:
    ../../KS_Solvers/Davidson/libdavid.a(cdiaghg.o)
    ../../KS_Solvers/CG/libcg.a(cdiaghg.o)

I don't know how to fix this and why it's working on Linux.

With best regards,
Anton.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20170808/2e68ec12/attachment.html>