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46 Commits

Author SHA1 Message Date
giannozz 63bad7a902 [Skip-CI] Minor changes to test-suite 2019-05-20 15:30:39 +02:00
Paolo Giannozzi 5e11aa51f1 "make clean" wasn't cleaning sufficiently well 2019-05-17 22:31:34 +02:00
Samuel Ponce 0c470ac075 Align EPW with Wannier v 3.0.0 
Also changed EPW version number from 5.0 to 5.1
Add new tests to test vme velocity with the bvec from Wannier (2 new tests).
Remove not needed call to dvanqq2 in epw.f90
 2019-02-27 18:14:19 +00:00
Paolo Giannozzi 7282a6828e In test-suite, "make clean" now cleans (hopefully) all output data files 
[note: the reason why test-suite writes data files in test directories
 is that we need to prevent two instances of test-suite to write in the
 same scratch directory: this may happen with the buildbot ]
 2019-01-26 18:00:51 +01:00
Samuel Ponce 818d55e440 USPP support for EPW 
Ultrasoft support for EPW + various cleaning.
Addition of a new uspp test.

- Roxana Margine and Samuel Ponce
 2019-01-17 18:25:37 +00:00
Paolo Giannozzi f1b4f3d510 Miscellaneous cleanup: release notes, make.depend in EPW, pseudopotentials. 
About the latter: please do not add PP files to the distribution unless
really needed; download them from the web instead.
 2019-01-16 21:13:04 +01:00
Samuel Ponce 4a67ed5942 Addition of a pseudo directory to test-suite. 2019-01-13 13:27:26 +00:00
Samuel Ponce 6a3fd46004 Update of superconductivity 
Issue related to ef and ef0 being different. Courtesy of R. Margine.
Also change from eps2/ry2meV to eps8.
Update of superconductivity reference.
Addition of epf17(:,:,:,:) = czero initialization in the q-loop.
 2018-10-17 11:20:57 +01:00
Samuel Ponce f5ff40b4e1 Debug for serial case. 
IBTE must be compiled with MPI.
 2018-10-16 18:12:52 +01:00
Samuel Ponce dd817a575a Cleaning and optimization in EPW 
1) Complete re-writing of the IBTE (at least an order of magnitude faster).
2) Supporting both k-point symmetry and no-symmetry
3) Creating of a few new modules
4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry.
Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but
epw_mob_ibte_sym is much faster.
 2018-10-16 17:06:08 +01:00
Samuel Poncé ddd1548796 One file was not removed in sequential 
Also increase logavg tol
 2018-07-02 09:49:36 +01:00
Samuel Ponce 1f237eaacf EPW test-suite 
1) Addition of testing for IBTE
2) Speedup the epw_polar test by reduction of ecut from 60 Ry to 20 Ry
3) Update of the epw_mob tests because of change in printing format
 2018-06-18 10:59:37 +01:00
Samuel Ponce ab8244e14a Debug when etf_mem==2 
Update the EPW test-suite for mobility and new pp.py script.
 2018-03-27 18:16:18 +01:00
Paolo Giannozzi 60148f3e61 Oops ... 2018-03-26 07:09:43 +02:00
Paolo Giannozzi b8f5141f3d test-code creates temp directory if not existent (PW creates it, CP doesn't) 2018-03-25 20:44:28 +02:00
Stefano de Gironcoli 865173b693 run_tests_pw creates output directory if it is absent, run_tests_cp does not and crashes. 
execute run_tests_pw before run_tests_cp by default.
 2018-01-24 00:13:57 +01:00
sponce 7795138425 Removal of "clean" when doing run-tests-epw-parallel 
Adapting tol because of epw_soc on PGI 17 for EPW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13929 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-17 15:38:51 +00:00
sponce 9b218b4737 Fix extract script for pw for relaxation 
relaxation may terminate in a different amount of steps - hence we only compare
the first few (3) steps to check for consistency
then we compare the final result (structure/cell)
This solves the issues with PGI17 from the test-farm. 
Courtesy of M. Schlipf



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13891 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-03 10:47:20 +00:00
sponce 2d32977bb2 Clean more stuff for the ph tests and correct 
a bug while cleaning. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13760 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-23 17:31:21 +00:00
giannozz c21657ec4d Minor test-suite changes: 
- "make compare" compares phonons as well
- add possibility to use pools for pw.x as well
- commented out annoying printout of execution line


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13726 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-19 12:45:56 +00:00
sponce ac405580a1 - nrr change during allocation (Courtesy of SdG) 
- Update of some EPW reference files because of remove of DOS for electron
- small teaking of some PW tolerence
- only consider the 5 first bands for eig test-suite
- addition of some pw folders to jobconfig (usefull when doing custom tests)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13682 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-03 16:17:53 +00:00
sponce 42af7b2c4d Changes made to the PH tests. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13652 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-30 17:00:58 +00:00
sponce c848eb9d26 Add specfun_el and specfun_ph new input variables 
and adapt the test-farm. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13633 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-27 18:13:24 +00:00
sponce 551d7e8e93 Addition of a test for the restart feature of EPW in the case 
of electron self-energy.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13626 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 11:04:45 +00:00
giannozz e3099a3038 Phonon test already present in test-suite is activated by make run-tests-ph-* 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13516 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-16 14:49:23 +00:00
spigafi 880e720435 Fixing headers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13320 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 18:51:07 +00:00
spigafi 6d5437401f Better cleaning process for EPW test-suite (lot of files generated) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13280 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-28 21:42:43 +00:00
sponce d71d6786d3 Addition of Travis for CI. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13241 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-11 10:27:43 +00:00
timrov 5d6fe88e37 Modifications of test-suite to accomodate TDDFPT 
Addition of a new TDDFPT test
Samuel, Iurii and Martin.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13238 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-10 16:33:57 +00:00
spigafi e39073309e Cleaning procedure for EPW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13213 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-24 23:06:36 +00:00
spigafi 34c8b9262b Enabled new target: run-tests-xsd-pw-serial 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13133 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-30 13:54:11 +00:00
giannozz cafdfca1d9 More info from "make" with no arguments: I never remember the syntax ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13122 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-26 12:57:04 +00:00
sponce 9dbe9e0761 Backport the debugs from the qe-6 new distrib into the qe-forge svn. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13096 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-08 13:29:31 +00:00
sponce 67e33c388b Add epw to the Makefile of the test-suite. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13081 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-03 18:33:03 +00:00
spigafi d4965f2641 Updates in test-suite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13067 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 17:04:38 +00:00
sponce 4243627f3b - Change of benchmark reference 
- Change of tolerance for EPW tests
- Debug of testcode.py:
Popen.wait() creates deadlock if the data is too large
My workaround is to attach stdin to a null device and then
to append the lines to a tuple. 
Then to convert the tuple into strings. 
This way we avoid OS buffer size limit of the pipe.
The buffer for pipe cannot be changed (max 64). 
Better solution is welcome. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12604 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-22 18:41:41 +00:00
sponce 1c7227ed7c Tolerence adjustement of the test suite and addition of compare epw_all 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12599 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-21 17:28:53 +00:00
spigafi ebe5b82a32 Little changes that only affect behaviour with BuildBot 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12415 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-18 08:09:12 +00:00
spigafi 1ec7ab0d05 Ability to execute SERIAL (default) and PARALLEL tests. Still missing an reliable and portable fully automatic way to detects how the code has been compiled. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12406 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-15 15:22:33 +00:00
spigafi a651f3c27f Splitting compare, one for each package 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12401 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-11 08:15:05 +00:00
spigafi b28cdaf1c4 Minor fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12343 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-23 09:39:27 +00:00
spigafi 3f80377e2a Added a guard to run-custom-test 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11999 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-16 09:04:10 +00:00
kucukben 2efbec8b7b Added an option to Makefile to run the test in a single directory only. Added a related comment in README. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11984 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 10:18:21 +00:00
spigafi 4cd9f7b58e Create reference for v5.3.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11962 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 12:40:22 +00:00
spigafi 6f5e3002b2 Clean up additional aux files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11940 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-05 21:39:40 +00:00
spigafi 48405e66d4 Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-26 19:40:22 +00:00