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179 Commits

Author SHA1 Message Date
Pietro Bonfa 1659438a20 Updated get_device_prop 2021-07-12 11:14:14 +02:00
Tone Kokalj f31f444ae1 simplyfing exported-cmds.pwtk script for PWTK QE-mode 2021-05-04 11:45:35 +02:00
Tone Kokalj 4d327ca550 improving the generation of QE-emacs-modes to better handle the PWTK-mode 2021-04-23 19:53:16 +02:00
Paolo Giannozzi 18196d0de5 More missing # in #ifdef 2021-01-05 08:30:30 +00:00
Pietro Bonfa b0ef9261f0 Removed dependency from kinds and verbosity in modules for data duplication and suppressed debug messages from verbose output (only shown when compiling with _DEBUG flag) 2021-01-04 11:08:19 +01:00
Pietro Bonfa 832ee20aba Merge branch 'develop' into gpu-develop 2020-11-30 10:50:14 +01:00
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
Pietro 499251fe25 In the HP postprocessing routine added some explanations 
how to solve the problem of missing elements during the
reconstruction process of the response matrix chi.
 2020-11-18 16:29:39 +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
Pietro Bonfa 05c866e91f Merge branch 'develop' into syncqe2 2020-10-18 17:50:41 +02:00
Eisuke Kawashima 493d0e6340
Convert to Python3 and minor improvements 2020-09-23 23:50:24 +09:00
Pietro Bonfa 9d9bb6b5bd Forgot minor version for get_device_props.py 2019-09-19 10:13:57 +02:00
Pietro Bonfa 1a07e30311 Fixed CUDA Runtime value conversion in get_device_props.py 2019-09-18 11:11:11 +02:00
Pietro 5e33533f81 Fixed CUDA Runtime value conversion in get_device_props.py 2019-08-22 17:43:52 +00:00
Pietro Bonfa c76e2ed29d Merge branch 'develop' into gpu-develop 2019-06-05 10:45:04 +02:00
Paolo Giannozzi 04365f4b1c [Skip-CI] Improvements to mem_counter, suggested by Samuel Poncé 2019-04-26 23:02:19 +02:00
Pietro Bonfa 7455d1dece Merge branch 'develop' into gpu-develop 2019-04-09 14:54:01 +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
Pietro Bonfa 284c1cd23e Merge branch 'develop' into gpu-develop 2019-04-01 11:23:33 +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
Pietro Bonfa 92caee58fc Merge branch 'develop' into gpu-develop 2019-02-26 12:00:17 +01:00
Paolo Giannozzi 175620f1eb [Skip-CI] More readable README 2019-02-24 22:45:52 +01:00
Pietro Bonfa c058513c13 Cleaned up output on standard verbosity 2019-02-08 18:08:20 +01:00
Pietro Bonfa 9e6af4f9d5 Added wg as standard duplicated variable. Removed allocation in sum_band_gpu 2018-10-24 17:36:49 +02:00
Pietro Bonfa 329f7339fa Added auxiliary stuff, minor edits to README_GPU 2018-10-19 15:46:38 +02:00
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