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162 Commits

Author SHA1 Message Date
Anton Kokalj 8f511f4edd An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. 2020-11-29 20:49:26 +00:00
Paolo Giannozzi ab0ac806b2 Fixed a few glitches in poor-man memory counter with lines too long, 
misinterpreted #if, multiple instructions per line
 2020-11-10 17:10:58 +00:00
Eisuke Kawashima 493d0e6340
Convert to Python3 and minor improvements 2020-09-23 23:50:24 +09:00
Pietro 5e33533f81 Fixed CUDA Runtime value conversion in get_device_props.py 2019-08-22 17:43:52 +00:00
Paolo Giannozzi 04365f4b1c [Skip-CI] Improvements to mem_counter, suggested by Samuel Poncé 2019-04-26 23:02:19 +02:00
Paolo Giannozzi 215a70b0c8 Variable "ftau" (fractional translations in FFT grid units) is a source 
of dangerous confusion: the "true" fractional translations, in crystal
axis units, are in "ft". First batch of removals, notably from smallg_q
(where it was not used) and from code calling it. More will come soon.
Updated release checklist, fixed typo in README.md
 2019-04-08 21:19:02 +02:00
giannozz f5f3bdc5a2 Merge branch 'develop' into 'develop' 
Updating PWgui and QE-modes + some necessary helpdoc changes

See merge request QEF/q-e!366
 2019-03-01 18:15:16 +00:00
Tone Kokalj c6627c4fbf Updating helpdoc such that it is aware of the new "multidimension" 
also with respect to PWgui.
 2019-03-01 17:55:37 +01:00
Paolo Giannozzi 2d909a8692 A few minor fixes to documentation 2019-02-28 17:11:21 +01:00
Paolo Giannozzi 8a8ed6556f Added a checklist of things to be done before a release 2019-02-27 11:26:03 +01:00
Paolo Giannozzi 175620f1eb [Skip-CI] More readable README 2019-02-24 22:45:52 +01:00
Paolo Giannozzi f7e4e839f6 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-08-03 20:24:30 +02:00
Pietro Delugas 41ff14ad08 added new multidimension entry in helpdoc.schema 2018-07-24 07:17:14 +00:00
Paolo Giannozzi 8ee1687623 Some updates to documentation 
[skip ci]
 2018-07-19 11:59:43 +02:00
Miguel Carvajal 31d750d6c8 Fix typo 2018-07-19 09:24:33 +02:00
Miguel Carvajal afb64fce21 Add some development instructions 2018-07-19 09:06:33 +02:00
Pietro Delugas d738a3d45e Merge branch 'bonfus/q-e-configcuda' into develop 2018-06-29 13:54:58 +02:00
Paolo Giannozzi 7a426ad216 Release-notes updated, obsolete script for release deleted. 
Slightly improved printout of wall times (format depends upon wall time,
not cpu time as now: no difference except for some cases with OpenMP)
 2018-06-20 18:37:23 +02:00
Pietro Bonfa 8457380d92 Aligned changes to touch-dummy removal. 2018-05-22 12:05:46 +02:00
Pietro Bonfa 1ae22bd788 Refreshed configure, added helper functions for CUDA compilation. 2018-03-15 14:13:49 +01:00
Paolo Giannozzi aa6e4c8513 Perl scripts calltree.pl and calltre.pl decyphered (sort of), README updated 2018-03-05 09:48:21 +01:00
Paolo Giannozzi 22960e9b37 Quick-and-dirty memory tracker, courtesy Pietro Bonfà, added. Part of it had 
already been included by mistake in a previous commit. Can be activated using
script "dev-tools/mem_counter" on selected directories (and recompiling);
can be deactivated using "dev-tools/mem_counter -r" (and recompiling).
A small fortran file added into UtliXlib (seemed the most sensible place).
A small change to qes_libs.f90 to avoid compilation problems (line too long).
Small patch by Scott Brozel signaling download failures added.
Essential and very incomplete documentation of what is inside dev-tools added.
 2018-02-17 18:53:49 +01:00
Paolo Giannozzi e1e1000bd1 "pw.x -dist" ow prints also lattice vectors and lattice parameters as well. 
Minor documentation updates and misspell correction
 2018-02-14 22:34:48 +01:00
Paolo Giannozzi 543b775f4d Added example for pw2gw, courtesy Olivia PUlci and Davide Grassano 2018-02-08 22:30:56 +01:00
giannozz fda42b8045 Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 
Adriano Mosca Conte); version number in documentation updated. Maybe ready?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14038 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-11 10:41:41 +00:00
giannozz 06f57f702e PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't 
honoring options for interpolation - Thanks to Przemyslaw Juda


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14037 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-10 17:46:21 +00:00
giannozz 587c5771eb Minor final details 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14035 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 21:35:25 +00:00
giannozz 0b2f1f8698 Incorrect factor multiplying Fermi velocity 
Proble found by Victor Chang and fixed by Mitsuaki Kawamura


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14033 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 17:46:20 +00:00
giannozz 6712a70407 Added fix for phonon restart with tetrahedra (Mitsuaki Kawamura), 
release-notes and release script updated for would-be v.6.2.1.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14029 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 08:51:22 +00:00
giannozz 827380eb38 Final update to release script 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13949 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-23 17:26:35 +00:00
giannozz e8a79aeec7 Reference to QE paper updated (not 100% sure it will be the final one) 
script for release updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13945 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-21 08:57:54 +00:00
giannozz 59c3cb9b03 Unitialized variable "temperature" was accessed (but not used) by vc-md with 
no temperature control - harmless


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13918 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-16 12:54:10 +00:00
giannozz 9dadb615e9 Workaround for Intel 17 + Intel MPI: do not broadcast "attr" unless input 
is read from xml file (which never happens and will soon disappear). The
broadcast hangs for messages of size iotk_attrlenx (65536)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13897 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-05 09:07:12 +00:00
giannozz dea199b670 Slight change to vdw4.in test (remove randomization of initial wavefunctions) 
in order to make its results, notably the final volume, more stable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13896 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-05 07:40:42 +00:00
giannozz 6e47fc906e Forgotten print, added ArXiv reference 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13894 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-04 05:33:56 +00:00
giannozz 390a0aeacc After all the different number of BFGS iteration in relax2.in test WAS a bug: 
for some obscure reason PGI produces the wrong number in a rather complex but
perfectly legitimate mathematical expression. Maybe the last one?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13893 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-03 20:59:12 +00:00
giannozz 008fd822aa Minor documtation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13888 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-01 13:04:37 +00:00
kokalj 9d7becae7f emacs auto-indentttion mechanism didn't work for those inputs that consists solely of namelist(s) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13883 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-28 10:47:25 +00:00
kokalj 6ba63f90d7 making an explciti warning that INPUT_*xml --> INPUT_*.html conversion is skipped if the "xsltproc" program is not found 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13876 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-27 11:01:37 +00:00
giannozz bb6e1c12a1 Yet another version of the release script 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13872 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 14:12:47 +00:00
kokalj b1a8bbedf3 removing the d3 and adding neb target 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13868 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 11:40:52 +00:00
giannozz a756f96b8e Machinery for updated version.f90 simplified; references to obsolete D3 code 
removed; packaging script simplified and updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13866 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 11:24:45 +00:00
giannozz 9f829ba6da Final updates (minor stuff) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13853 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-25 07:00:39 +00:00
spigafi 03ed522a75 Update release script 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13369 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-02 22:49:05 +00:00
kokalj c232e64782 bug fix for primitive tags without attributes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13350 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 14:34:21 +00:00
kokalj e1fc8a0a9d improving regexp for doi recognition 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13342 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 10:41:48 +00:00
spigafi ad3f0e5ae1 Special case for Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13318 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 18:36:22 +00:00
kokalj 9b0c88080f cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13236 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-10 13:47:53 +00:00
kokalj 6e8a58cc34 some small description improvements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13235 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-10 12:56:42 +00:00
spigafi 4e4ab4c09d Update svn:ignore everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13214 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-24 23:20:10 +00:00