fe4cc92b66
Added also test for Makov-Payne
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5914 c92efa57-630b-4861-b058-cf58834340f0
2009-09-09 14:15:03 +00:00
e846987c10
Added Martyna-Tuckerman trick to automated tests
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5913 c92efa57-630b-4861-b058-cf58834340f0
2009-09-09 13:37:37 +00:00
394e2b7869
tests updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5682 c92efa57-630b-4861-b058-cf58834340f0
2009-07-14 18:02:42 +00:00
5594bed93a
Missing pieces for DFT-D: tests, documentation (but not the gui)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5611 c92efa57-630b-4861-b058-cf58834340f0
2009-06-15 14:24:17 +00:00
112ef13b30
Tests for gamma, forces, stresses in LDA + U added
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5548 c92efa57-630b-4861-b058-cf58834340f0
2009-05-04 13:21:25 +00:00
a68da84638
Added new tests for variable-cell bfgs - PG
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5477 c92efa57-630b-4861-b058-cf58834340f0
2009-03-17 17:24:19 +00:00
335c534904
tests updated, test for sawtooth potential added
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5284 c92efa57-630b-4861-b058-cf58834340f0
2008-11-21 16:23:55 +00:00
efcbd6ce95
Automated tests updated: the check on extrapolation done for structural
...
optimization didn't make sense, since it is supposed to work only for
MD calculations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4676 c92efa57-630b-4861-b058-cf58834340f0
2008-02-06 17:01:20 +00:00
9906c80231
Automated tests updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4492 c92efa57-630b-4861-b058-cf58834340f0
2007-12-03 16:29:30 +00:00
bd21d1a21d
More tests
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4385 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 15:39:51 +00:00
a09a87f88d
tests updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4384 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 15:03:11 +00:00
02f32822e5
Automated tests updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4372 c92efa57-630b-4861-b058-cf58834340f0
2007-10-29 10:13:29 +00:00
e0378cf043
Various compilation problems after last changes fixed.
...
There is one left in PWCOND, related to arrays betar*
Misc small changes here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4317 c92efa57-630b-4861-b058-cf58834340f0
2007-10-06 13:50:02 +00:00
233eb84541
Added tests for neb
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4218 c92efa57-630b-4861-b058-cf58834340f0
2007-09-06 09:59:46 +00:00
1eb2593ce8
added tests for variable-cell relaxation; tighter convergence threshold
...
for some tests to get less shaky results (especially for stress)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4193 c92efa57-630b-4861-b058-cf58834340f0
2007-08-31 09:54:41 +00:00
8c224e5855
More automatic tests: nscf
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4129 c92efa57-630b-4861-b058-cf58834340f0
2007-08-13 15:42:33 +00:00
f96459296d
New automatic tests, still under development. Unlike the current automatic
...
test (which I can't stand any longer), this procedure is meant to be fast,
to cover as many cases as possible, and to yield "passed" or "not passed"
as a result. The tests are not meant to be physically meaningful.
See README and check.j : it should be easy to follow the logic (if any)
Presently there are tests for pw.x only, for a few types of calculations:
'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy.
Extension to calculations requiring more steps, and to other codes,
requires some additional though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4098 c92efa57-630b-4861-b058-cf58834340f0
2007-08-03 15:47:44 +00:00
giannozz