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16 Commits

Author SHA1 Message Date
Paolo Giannozzi c7fbd7ecbc BEEF merged into QE, courtesy Johannes Voss 2021-01-06 16:06:22 +01:00
Paolo Giannozzi fda2a22511 No need for F77 any longer; more installation cleanup 2020-10-25 11:05:40 +00:00
Pietro fce35f8830 Use new solver when available 2020-09-10 19:35:24 +00:00
Sasha Fonari dd04c7fb7e Build internal libbeef 2020-04-14 11:19:43 -04:00
gusmaogabriels 40f19613ab Added ensemble support to run_driver.f90 and BEEF-vdW native links. 2020-03-18 12:52:00 -04:00
Pietro Bonfa 524b5f0867 Cuda detection was placed in the wrong position. Also added test-suite execution when Galileo@CINECA nodes are available. 2019-08-22 12:14:50 +02:00
Pietro Delugas 4d12deefef adapt conf-scripts for hdf5 linked with zlib 
previous script was adding  zlib path HDF5_LIBS with a wrong syntax
 2019-04-05 09:56:34 +02:00
Davide Ceresoli d84cd35e47 1) Added ./configure options to compile and link with libxc: 
--with-libxc            (yes|no) Use libXC for some XC functionals (default:
                          no)
  --with-libxc-prefix=DIR Directory where libxc was installed.
  --with-libxc-include=DIR
                          Directory where libxc Fortran headers were
                          installed.

2) If you set input_dft='functional+META', (i.e. 'pbe+meta'), you can now
   perform a nscf/bands calculation using a potential-only MGGA functional
   (such as TB09).
 2019-02-12 10:10:11 +01:00
Paolo Giannozzi 4277567973 Obsolete configure option removed 2018-09-07 17:14:10 +02:00
Pietro Bonfa 1ae22bd788 Refreshed configure, added helper functions for CUDA compilation. 2018-03-15 14:13:49 +01:00
giannozz df779596bd F77_FUNC wrapper for C routines deleted with all associated configure machinery. 
IMPORTANT: please verify the correct functioning of "ec_fill_radii" for qmmm


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13640 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-28 13:55:26 +00:00
spigafi c677659169 --enable-xml add __XDS to make.inc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12862 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 10:33:22 +00:00
spigafi 1294cd1733 HDF5 configured in semi-automatic way, a valid installation path must be specified. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12853 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-26 20:38:11 +00:00
giannozz 74dddf1e9f This wasn't supposed to be in the previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12365 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 15:01:44 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
spigafi b22f09cb70 New modular configure based on GNU M4 macros -- still beta 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11135 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-07 09:55:24 +00:00