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261 Commits

Author SHA1 Message Date
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 6328b8c82c Reference benchmarks regenerated (PW and CP) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13070 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 19:22:13 +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
spigafi ec94b4ec92 testcode flushes stdout after each test run, courtesy of Michael Banks 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13012 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-23 18:44:27 +00:00
sponce 28575cbf89 Update two benchmarks to reflect the new EPW restart feature. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12892 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 16:33:18 +00:00
sponce 6e08791b85 kmaps has to be true when we do a restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12889 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 09:05:05 +00:00
sponce ee16ad893a Update test-farm and clean of rigid_epw. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12825 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-22 14:02:56 +00:00
sponce 9154e65f6b Update of the test farm following removal of some epw input variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12741 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-14 10:39:09 +00:00
sponce 421b37a2b4 The test farm is adapted to the lambda_tr with phonon self-energy. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12737 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-13 15:14:22 +00:00
sponce 25e10a883d If the code crash in the test-suite, also show the output of the code (Courtesy of Martin). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12707 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-10 09:23:35 +00:00
sponce 5ab80b1eee Ford documentation+slight changes of the tests farm parameters. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12692 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 14:38:00 +00:00
sponce b00dabd765 Update reference for test 4 of epw_base. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12685 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 12:36:21 +00:00
sponce e53f3132a1 Addition of 4 tests to the test farm ( and removal of 1). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12684 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 12:28:47 +00:00
sponce 0ed0d429d1 Slight changes to EPW test farm. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12683 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 08:10:20 +00:00
sponce 8e1dbc842a Removal of the input variable tshuffle2. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12678 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-07 17:15:47 +00:00
sponce 3d33ec4a5c More tuning of the EPW test farm. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12665 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-04 14:55:40 +00:00
sponce 2390b520be - Star (*) cannot be used with PGI15 for formatting. 
- Slight tolerance change to test farm GCC serial



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12617 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-27 09:41:02 +00:00
sponce 10b159d4af Slight adjustment of tolerence for the test farm due to PGI 15 compiler. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12616 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-26 17:34:00 +00:00
sponce 4a00c0368b Update references for the test farm. Add data for the epw_metal tests as accuracte calculations 
require ph that should be converge enough.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12614 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-25 16:38:24 +00:00
sponce 3a452daeea Updated tolerence with gcc5.2, intel13 and gcc 4.8 with openblas. 
Some parameters (Re and Im of Sigma) need to be investiguated as they show big variation. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12608 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-23 17:48:10 +00:00
sponce 433364fafd Further tolerence adjustment wrt GCC 4.8.5 
Update of 3 references.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12607 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-23 15:01:20 +00:00
degironc 6b334122f2 change in default for augmentation charge construction: do_not_use_spline_inside_rinner=.false. 
benchmark updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12606 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-23 10:15:35 +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 266511c352 epw_base pass in seq and paral whereas epw_metal pass in seq now. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12600 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-21 18:05:03 +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
giannozz f299158c1f Missing K_POINT card. Not really needed (Gamma is assumed) but better to add it 
in order to be consistent with the documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12576 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-08 15:05:54 +00:00
giannozz bb3b1306c0 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12549 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-29 17:10:08 +00:00
sponce a04953a5eb - Addition of a new test (t06 for lpolar) 
- Cleaning of depreciated sgam_at2.f90 and sgam_at_mag2.f90 routines
- Update of all tests to remove tphase variable (depreciated)
- Tweaking of the EPW test-suite so that it passes on buildbot



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12531 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 15:24:09 +00:00
sponce 49a388f9a2 Adaptation to have parallel testing for EPW in the testfarm 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12522 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 18:21:53 +00:00
sponce 0206f46919 Addition of three EPW tests: metal (Pb), spin-orbit coupling (Pb) and phonon-driven superconductivity (MgB2) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12519 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 16:24:09 +00:00
sponce 2730a1c043 Testing of time-reversal in EPW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12516 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 13:48:08 +00:00
sponce 0145ca60fc Update on EPW test-suite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12511 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 10:38:28 +00:00
giannozz aa9c924e79 Missing K_POINT line - was working but confused xml converter 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12483 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-10 14:21:17 +00:00
sponce 284257f46a Addition of t01 diamond test of EPW to the test farm. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12477 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-08 10:56:31 +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
pietrodelugas 6bacab2fb8 reverted some changes ad-hoc changes to the test-suite which I inadvertently commited 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12374 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-29 18:36:49 +00:00
pietrodelugas 0213240c44 The data types and routines for writing the schema-compliant XML output 
of pw.x, developed in a distinct branch  are merged to the trunk. 
Work done by: 
Giovanni Borghi, Andrea Ferretti, Pietro Delugas  

N.B. The feature is still experimental. To compile it,
 add in make.sys the manual preprocessing  flag   
              -D __XSD   

  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-29 17:19:28 +00:00
spigafi b406ac8632 Refresh all reference outputs for PW and CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12349 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-24 20:41:57 +00:00
spigafi 846842b14a All reference test-suite outputs renamed. There is always going to be a reference output for all tests in the SVN repo, updated when needed. Version tag will change to vX.Y.Z only inside the released package. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12344 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-23 10:59:17 +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
giannozz 51b2746bfa Added simple test (alpha-quartz) for Wyckoff positions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12312 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-15 19:33:12 +00:00
giannozz 0ed9a2d5fe Same for pbe0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12215 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 08:49:36 +00:00
giannozz ff716f6e48 Same problem as for HSE with k-points 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12214 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 08:42:07 +00:00
giannozz 802b1c08c7 The choice of k-points in the HSE example was less than ideal: the provided 
list of k-points was supposed to be equivalent to the automatic 4 4 4 1 1 1 
grid, but it turns out not to be as "equivalent" as expected. As a consequence
additional k+q-points were used in the calculation of the exact exchange term.
Note that manual points from "k-points.x" work instead as expected. I guess 
it is another turn of the "displaced grid not having the full symmetry of the 
crystal" problem.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12213 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-14 21:07:30 +00:00
giannozz 9588c81f2e Minor documentation fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12100 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-05 12:55:18 +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
giannozz a6ecba626e First case of known failures of tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11968 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 15:56:03 +00:00
spigafi 8229be554c Reference benchmark outputs v5.3.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11963 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 12:43:46 +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 9d16702588 Removed old reference output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11960 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 11:01:54 +00:00
spigafi 4095d99337 Guideline for 5.3.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11959 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 10:57:27 +00:00
spigafi c8eedeb702 Removed aux files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11958 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 10:56:27 +00:00
spigafi 8fc00d0a36 Removing the constrain of exporting ESPRESSO_ROOT every time, especially when test-suite is located in the espresso main directory 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11941 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-05 21:40:47 +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 200d745ac4 Deleted aux files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11923 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-27 13:08:56 +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