scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
16,930 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

939 Commits

Author SHA1 Message Date
Pietro Bonfa 05cc3dac4d Merge branch 'develop' into gpu-develop (first step) 2020-02-23 20:47:07 +01:00
Paolo Giannozzi 11b710fc12 Rename c_defs.h (used only in memstat.c) to qe_cdefs.h to prevent conflicts 
with other c_defs.h. Should fix issue #161 (and break cmake!)
 2020-02-18 11:39:11 +01:00
Stefano de Gironcoli 88c1164d06 changes needed to update KS_Solver 
-splitting rotate_wfc_* and adding rotate_Hpsi_* into a DENSE diagonalization dir
-removing  cg_param, david_param, ... in favour of util_param
-implementation of ParO
-update of PW, UtilXlib, FFTXlib and install  needed for compatibility
 2020-02-17 12:19:53 +01:00
Pietro Bonfa ed83176255 Merge branch 'develop' into gpu-develop 2020-02-07 19:53:18 +01:00
Pietro 9373181df4 Adding GPU subroutines to LAXlib 2020-02-05 15:57:05 +00:00
Michael Hutcheon aac693cc5f Added workaround for compiling FoX on systems that do not support cp -p. 2020-02-03 16:39:20 +00:00
Pietro Bonfa 4725c3f548 Merge branch 'develop' into gpu-develop 2020-02-02 15:02:57 +01:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
Pietro Delugas a7df32754a armpl detection for blas lapack and fft also for gfortran 2020-01-27 15:15:53 +01:00
Pietro Delugas b815a4e90c completing and fixing case arm+armflag+armpl 
still to do case arm:gfortran+armpl
 2020-01-27 10:58:11 +01:00
Pietro Delugas 4668ec6165 recognition of armflang+armpl case for blas and lapack 
still to do for fftw
 2020-01-27 10:58:11 +01:00
Pietro Delugas 3bd7bae5ba autoconf for aarch64 
* added aarch64 as an arm architecture ( is it right ?)
* detection of armflang compiler when wrapped in mpif90

yet to do:
   * recognition of armpl library
   * export of __PGI to FOX_FLAGS
 2020-01-27 10:58:11 +01:00
Carlo Cavazzoni dd7b5abe0f PGI bash shell script to build fox library with PGI compiler in Windows10. FoX internal configure script badly fails. 2020-01-26 01:39:44 +01:00
giannozz e8f6a2baf9 Debug flag for PGI compiler as well -Z may or may not work. 2020-01-22 13:57:28 +01:00
Pietro Bonfa 8505b20cee Merge branch 'develop' into gpu-develop 2020-01-06 12:59:07 +01:00
Pietro Delugas 5fb1195b08 adding options for linking and include hdf5 lib 
options --with-hdf5-lib and --with-hdf5-include for configure
allow to specify linker and include paths when the authomatic detection
fails.

 Changes to be committed:
	modified:   install/configure
	modified:   install/m4/x_ac_qe_hdf5.m4
 2019-12-18 15:58:27 +01:00
Pietro Bonfa 3f8d6ce3de Merge branch 'develop' into gpu-develop 2019-11-04 18:57:28 +01:00
Paolo Giannozzi 01d62a61ab Script computing dependencies updated to deal with libxc module 2019-11-02 10:54:26 +01:00
Pietro Bonfa 538691f5af Merge branch 'develop' into gpu-develop 2019-10-29 19:14:29 +01:00
Pietro Delugas 16c6c2e2f3 updating configure for HDF5 usage 
* HDF5_LIB variable in make.inc.in renamed HDF5_LIBS ( see issue #149)
* simplified syntax for HDF5 version number check in configure

 Changes to be committed:
	modified:   install/configure
	modified:   install/m4/x_ac_qe_hdf5.m4
	modified:   install/make.inc.in
 2019-10-24 11:19:27 +02:00
fabrizio22 7b4f8ff604 Some warning messages for libxc functionals 2019-10-17 10:13:30 +02:00
giannozz 16804bed49 DFTI is always selected if MKL are available, also with OpenMP. 
Configure simplified: here is no need to check for DFTI if MKL is available.
 2019-10-04 15:05:10 +02:00
Pietro Bonfa c1cbe1be1d Aligned gpu-develop with develop 2019-10-02 21:08:11 +02:00
Pietro Bonfa 71b9709f5c From PGI 19.1, mkl_intel_thread should be linked instead of mkl_pgi_thread 2019-09-04 17:49:51 +02:00
Pietro Bonfa 8928ae5f46 nvcc is now an optional dependency 2019-09-01 15:53:35 +02:00
Paolo Giannozzi 8e7fd37fe0 Configure for PPC64 machines with Linux and new xlf compiler should not set 
-D__XLF unless xlf is actually used
 2019-08-23 21:01:15 +02:00
giannozz 009e67c5ca xlf porting 
Misc changes to make QE run with ppc64 machines, linux and xlf:
call flush(*) replaced by standard (?) command flush(*)
getpid #define-d as integer for xlf
configure (partially) updated, sets -d__XLF
 2019-08-22 15:42:49 +02:00
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
Paolo Giannozzi 95681ee19e Misc fixes: 
- some compilers don't like to pass pointers that are neither set nor explicitly nullified
- configure updated to reflect the latest changes
 2019-08-03 08:37:46 +02:00
Ye Luo 4fab5fba59 Add pgi support for non-X86 systems. 2019-07-25 13:24:56 -04:00
Pietro Delugas ef3579c992 fixing configure for hdf5 2019-07-16 08:28:34 +00:00
Pietro d2631d096f Remove any definition of the macro 'vector' to circumvent bug in some preprocessors. 2019-06-13 17:22:10 +00:00
Nikolas Garofil 0b0d934815 fix fetching Wannier90 2019-05-06 17:56:21 +02:00
Pietro Bonfa 388cb3787a Updated GPU eigensolver version. 2019-04-13 14:16:53 +02:00
Lorenzo Paulatto (naquite) 7366076344 Merge branch 'develop' of gitlab.com:QEF/q-e into requests 2019-04-09 13:48:20 +02:00
Lorenzo Paulatto (naquite) e761cc1923 Little fix 2019-04-09 13:47:38 +02:00
Paolo Giannozzi 8a5c075633 [Skip-CI] Cleanup of script finding module dependencies 2019-04-05 12:00:04 +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 304e9ade78 Updated gipaw plugin URL forever, and fixed C-warning in qmmm_aux.c 2019-03-30 10:25:04 +01:00
Paolo Giannozzi 08719c93f0 configure configured 2019-02-28 17:17:32 +01:00
Valerio Vitale 1d45f97092 Changes to plugins_list and plugins_makefile and pw2wannier90.F90 to reflect the latest changes in Wannier90 and to point to the correct link of the new release. 2019-02-27 14:47:26 +00:00
Davide Ceresoli d79c8c49f0 updated qe-gipaw path 2019-02-22 13:35:48 +01:00
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
Pietro Bonfa de38f521be Updated GPU Eigensolver Makefile 2019-02-11 11:41:41 +01:00
Paolo Giannozzi 5a7e661fba makedepend.sh scrit updated to remove references to module cudafor 2019-01-13 22:02:34 +01:00
Pietro Delugas 526ab6181e Hdf5 config 2018-12-11 09:11:52 +00:00
Paolo Giannozzi d87b145b4b [skip-CI] Minor changes to configure and documentation, suggested by Nichols Romero 2018-12-10 10:29:05 +01:00
Paolo Giannozzi 78c5ef7ad9 [skip-CI] Minor updates 2018-11-28 20:04:39 +01:00
Paolo Giannozzi 701c7eaf6f More configure cleanup: removal of mysterious MKL_FLAG="-static-intel" option 
that has no effect on MKL (it's a linker option); removal of MKL_FLAG from the
test for DFTI (was hindering detection); removal of unused or commented out
stuff.
 2018-11-22 14:17:07 +01:00