scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
7,802 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

42 Commits

Author SHA1 Message Date
giannozz 0a6b041484 Automatic download of missing pseudopotentials now works with "curl" as 
well as wth "wget"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7726 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:34:58 +00:00
giannozz aef08c501a All examples can download pseudpotentials if not found 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7429 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-21 22:24:49 +00:00
giannozz dab7a0a8ab calculation='fpmd' replaced by calculation='cp'; max no of ortho iterations 
increased from 15 to 25 (it crashes on my PC with 15)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5978 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-28 12:45:39 +00:00
degironc 4c1a5e47c8 variables nelec, nelup and neldw removed from input 
now only tot_charge, tot_magnetization (REAL!) and multiplicity are available.
documentation updated
inputs in examples, tests and cptest updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 13:30:27 +00:00
ccavazzoni 40e4e9a056 - new reference values for example19 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5677 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-14 06:43:40 +00:00
giannozz 06a801e226 Obsolete statements removed, a few scripts updated (xc_type -> input_dft). 
Examples are an out-of-control mess. It takes many hours just to check and
update them. I am not going to do it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5653 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-10 13:19:48 +00:00
giannozz 5166b88b75 More pseudopotential renaming - note that some PP are actually 
different from those used until now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5098 c92efa57-630b-4861-b058-cf58834340f0
 2008-08-01 08:30:34 +00:00
giannozz f0a6f2301a Examples updated (but not verified) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4842 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-29 10:40:04 +00:00
giannozz 6ecaec077d Most examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4550 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-21 13:59:45 +00:00
giannozz fdaac2ff2c Examples: removed box grid from input where not needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4093 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-01 08:34:32 +00:00
giannozz c64740c558 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4091 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-31 10:58:22 +00:00
giannozz 47f6892746 Example updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3897 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-04 11:26:38 +00:00
sbraccia f25ca0785e Added a check on the exit status of each job executed by the script using 
the function check_failure.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3854 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 02:56:29 +00:00
cavazzon cfa6d47fd5 - clean-up, unused keyword removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3834 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-05 09:49:38 +00:00
giannozz f7080e7e39 example 19 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3762 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-08 10:58:12 +00:00
cavazzon c073d4dcb2 - new reference output for the example19 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3689 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-18 10:49:37 +00:00
giannozz b7ce3b7f77 Examples updated - please verify if everything is good 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3520 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 09:12:57 +00:00
giannozz ee0384a92e Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3460 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-17 09:10:23 +00:00
giannozz 0fcf853783 Last updates to the examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3245 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 12:50:52 +00:00
giannozz b2366b190c All examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3218 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-29 08:29:47 +00:00
giannozz 34947616c7 Examples updated. In most cases it is just the compilation date, 
File 'environment_variables' reverted to its original form


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3111 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 10:04:11 +00:00
giannozz ae7fc3cc9c updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3096 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 10:34:42 +00:00
giannozz 1b3fcf43b0 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2557 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-06 09:27:38 +00:00
giannozz 3a12d680e7 All examples, excepted examples 13 and 22 that might be affected by the 
last pacth, updated - some output names changed to more explicit ones


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2455 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-10 11:35:54 +00:00
giannozz 6ddcf6c29f Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2314 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 12:28:27 +00:00
giannozz c36679611c Examples updated - PPLEASE VERIFY 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2293 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 09:26:17 +00:00
cavazzon 41c665b82b - Executable fpmd.x no more built, new calculation "fpmd" added, to 
execute cp.x with fpmd flavour
 - stress for LSD calculation fixed ( but more test required )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2190 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-18 23:49:24 +00:00
giannozz b7679128ab Examples updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2158 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 14:29:25 +00:00
giannozz 374fbc6896 Examples updated to reflect the new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2079 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 08:44:40 +00:00
giannozz 33a49b30d0 Examples updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2075 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 14:28:10 +00:00
giannozz 7abc7cdebb Minor changes to scripts used to check and save examples 
All examples updated again (sorry), this time with ifort 8
Only pwcond refuses to work with this particular compiler


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2057 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 17:26:51 +00:00
giannozz 2176dd6a6f Examples updated - NOT ALL OF THEM HAVE BEEN VERIFIED 
Needed to try the daily test


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2046 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-26 16:58:28 +00:00
giannozz 1377d9a238 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1964 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-20 12:13:07 +00:00
cavazzon 5aa4a480dd - examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1285 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 07:58:36 +00:00
giannozz a616b8289c *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1275 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 17:20:22 +00:00
cavazzon 9e7148bb03 - output updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1273 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 16:02:42 +00:00
giannozz 89d2f24ffc par2.x => fpmd.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1246 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-07 08:46:58 +00:00
ballabio 5f01aaccf8 missing README added [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1117 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 10:50:14 +00:00
ballabio d64eb1a84e more fixes for /bin/sh [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1037 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-02 13:44:12 +00:00
ballabio 0c1a159923 cleanup: removed input files from reference directories [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@972 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-15 09:39:40 +00:00
giannozz fe91f1b981 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@952 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-11 18:34:11 +00:00
ballabio cb1c811720 Created unified "examples" directory replacing old "cp_examples", 
"pw_examples" [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@946 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-10 09:37:46 +00:00