scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
20,270 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

114 Commits

Author SHA1 Message Date
Hsin-Yu Ko 08577f5506 tentative test setting (not done yet) 2021-06-07 10:30:16 -04:00
Riccardo Bertossa 5e3fadd7ec renamed energy_current to QEHeat 2021-05-20 22:52:29 +02:00
Riccardo Bertossa a49ea18d0d updated test suite of energy_current and moved in official location 2021-05-19 22:31:50 +02:00
Paolo Giannozzi 5c2f0410c0 One more step towards fully green buildbot? 2021-04-08 14:39:53 +02:00
Jae-Mo Lihm e29f6f101a Make test-suite for TDDFPT running 2021-01-30 00:22:40 +09:00
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
Hari 5ed1c52917 fixed: supercond memory allocation/deallocation 2020-09-23 22:13:17 -04:00
Pietro Bonfa 68477bc3d2 Merge branch 'develop' into gpu-develop 2020-09-16 09:51:07 +02:00
Hyungjun Lee 2fa4654738 Merge remote-tracking branch 'upstream/develop' into ZG_displacement 2020-09-15 11:15:38 -05:00
Samuel Ponce a3cbdc78b2 Remove test on scf nb of iteration for EPW 
Slight increase tol for rsig for serial compilation.
 2020-08-24 16:32:44 +02:00
Hari 1daac9599b 1. removed:lam_k and lam_kmax from epw_super/epw.out 2. cleanup: Makefile/epw 2020-08-19 12:10:34 -04:00
Pietro Bonfa 9501b14e40 Once again I find myself changing the settings of the test-suite because of problems not related to the GPU implementation (same errors arose in the CPU version when using different parallelilzation). 2020-07-14 11:08:31 +02:00
Hyungjun Lee 7f604f2c7d test-suite for ZG 2020-07-08 23:19:44 -05:00
Paolo Giannozzi ccf6890992 More test-suite tweaking 2020-06-07 16:06:35 +00:00
Paolo Giannozzi 16ec17ddba [skip-CI] More test fiddling to avoid bogus failures 2020-06-06 16:51:01 +00:00
Paolo Giannozzi 270ba6779a [skip-CI] criterion for number of iterations aligned to other tests 2020-06-06 09:14:27 +00:00
Paolo Giannozzi 7a93f40ccf [skip-CI] Miscellaneous changes to test-suite to avoid bogus errors after 
change in default for diagonalization
 2020-06-02 08:20:54 +00:00
Paolo Giannozzi 6b0bb134a7 [skip-CI] Improved test 2020-05-27 15:40:17 +00:00
Paolo Giannozzi 0acff5d012 Added first test for PP in pp_acf. Very simple for the time being. Also: 
renamed the various extract-*.x to extract-*.sh. The .x suffix is a source
of confusion.
 2020-05-26 16:00:02 +00:00
Jae-Mo Lihm b03bdec04f Add test ph_ahc_diam on e-ph self-energy 2020-05-03 13:49:43 +09:00
Iurii Timrov cb27522d4b Added tests in the test-suite to check DFT+U+V forces and stress, 
and the calculation of U and V from the DFT+U+V ground state.
Also changed tests for DFT+U to start from the DFT+U ground states
and check forces and stress.
Other small corrections.
 2020-04-22 21:21:21 +02:00
Jae-Mo Lihm b5661dcef1 Disable pattern regeneration in trans=.false. run. 
Absolute error threshold of lambda2 in extract-ph.x is increased to
make the ph_metal test pass.
 2020-04-13 14:23:12 +09:00
Jae-Mo Lihm db4608b718 Remove lambda relative error threshold in extract-ph.x 2020-04-13 14:20:56 +09:00
Jae-Mo Lihm 3a7fda4410 Add more parser for pw.x and matdyn.x in extract-ph.x 2020-04-13 14:20:48 +09:00
Hyungjun Lee f55a191580 updates 2020-04-10 00:32:07 -05:00
Jae-Mo Lihm 501b78cb04 Implementation of Fourier interpolation of phonon dvscf 2020-03-27 10:38:49 +00:00
Paolo Giannozzi e83fc4f1af [Skip-CI] The check on relative error on phonon frequencies does not seem 
to serve any purpose because set to a large value (20-0%), but is still
triggers bogus errors in test-suite for zero-frequency acoustic phonons
 2020-03-25 17:31:00 +01:00
Iurii Timrov 853f16e17e Added two new tests for PH and HP: 
1) Test HP with PAW for an insulator, with fractional translations
2) Test PH with USPP for a metal with +U correction
 2019-11-29 13:46:14 +00:00
Samuel Ponce e322c3e2c4 The Z factor (derivative wrt freq) is unstable 
on unconverged grid.
Cannot be tested at present.
 2019-11-29 10:26:14 +01:00
Samuel Ponce 0dce0fee0b Disable test-suite/epw_scdm/epw3.in test. 
Too unstable for now.
 2019-11-28 17:55:08 +01:00
Iurii Timrov 2852f667ad Adjust a threshold for HP in test_suite 2019-11-25 17:04:10 +00:00
Iurii Timrov 542d550c12 HP tests in test_suite 2019-11-24 16:21:01 +00:00
Samuel Ponce 9ff52cfbe2 Addition of a new test for the HP code. 2019-11-22 14:45:47 +01:00
Samuel Ponce 7707ecbbaa Modify extract script since now use lower case letter. 2019-11-20 15:56:46 +01:00
giannozz 3fd90dc1f4 [skip-CI] test-suite again 
Check on relative accuracy of pressure in test-suite removed; the threshold
for pressure convergence in one test, recently reduced, reverted to previous
value. Should be sufficient to ensure that all tests pass for qe-gpu as well.
There aren't compelling reasons to check for relative discrepancies in
pressure anyway: the absolute error should be a sufficient test.
 2019-10-29 14:47:07 +01:00
Samuel Ponce 7408b6f91d z-factor is unstable in EPW. 
[avoid carefull check for now].
 2019-09-30 18:16:52 +01:00
Samuel Ponce 67b1a7dfa9 Remove unused variables in EPW 
Cleaning and update in pw2wan2epw for scdm.
 2019-09-30 18:15:19 +01:00
Samuel Ponce b6ce53f0a0 Update following averaging of the adaptative broadening. 
Also cleaning of unused variables.
 2019-09-30 16:11:19 +01:00
Samuel Ponce ec8dd93fc9 Add missing file for test-farm 
Adapt a few tol for mobility in EPW
 2019-09-26 16:26:13 +01:00
Samuel Ponce 72672da36c Tweaking of the new test. 2019-09-16 18:36:07 +01:00
Samuel Ponce a9bc99e345 Update test-farm to add MPI+openMP test. 2019-07-18 22:42:09 +01:00
Samuel Ponce 596a87185d Modifiction to pp.py script and phonon self-energy 
- Removal of the xml conversion from the pp.py script
- Creation of a separate pp-xml.py script
- Change of sign in the retarded phonon self-energy to match with the
correct Eq. 145 from RMP 89, 015003 (2017)
 2019-03-29 17:51:05 +00:00
Samuel Ponce 1172a7d20d Disable qwindow when doing Superconductivity 
Also disable the epw test on USPP for now.
Lower tolerence for HOMO/LUMO relative accuracy
 2019-01-18 19:11:35 +00:00
Samuel Ponce a929b14f32 Remove files from test-farm 
Also test HOMO, LUMO. Only last occurence.
 2019-01-18 17:27:04 +00:00
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
Samuel Ponce 8776b9faf8 Update the EPW make.depend 2018-10-17 11:38:40 +01:00
Paolo Giannozzi 1d34637117 Upon suggestion by Samuel: relative tolerance on phonon frequencies increased 
for EPW test. This should get rid of annoying messages from buildbot.
 2018-09-11 19:34:41 +02:00
Samuel Ponce 5886c5b30f Increase of IBTE testing parameters. 2018-08-30 10:08:08 +01:00
giannozz dc2c1db2a9 Merge branch 'develop' into 'develop' 
Real-space Q(r) plus misc. fixes

See merge request QEF/q-e!166
 2018-08-29 21:01:18 +00:00
Samuel Ponce 72a8f3c7d6 Correct some circular dep. in EPW 2018-08-29 17:28:35 +01:00