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23 Commits

Author SHA1 Message Date
dceresoli 1f7dc3f42b small correction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9372 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 12:59:42 +00:00
dalcorso 04346c6451 Introduced a script to clean NEB examples. Pseudopotentials removed only with make veryclean. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9368 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 07:42:20 +00:00
marsamos 9265e70ebb deleted "adapted from TDDFPT ..." 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8967 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 13:56:53 +00:00
marsamos 1278a44a26 NEB has new dir structure. Doc is not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8078 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 08:29:45 +00:00
marsamos 54ed61846b change io_tools into path_io_tools in NEB Makefile. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8049 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 13:17:59 +00:00
giannozz 070653d14f Misleading comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7945 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-07 08:06:05 +00:00
marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:27:16 +00:00
giannozz 029a21e845 "make clean" made cleaner 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7899 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-24 12:44:30 +00:00
marsamos 0ebbc20f20 neb with automatic detection of xml is now working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7500 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-15 13:38:55 +00:00
giannozz 9a965ddd42 Removed redirections of stdout for first image in environment_start, 
re-assignement to stdout in image_io_start. The net effect should be
that NEB works as before (stdout is re-assigned and re-directed anyway)
while PH should have image 1 write to stdout. No warranty, not tested.
string_methods.f90 renamed to neb.f90.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7488 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-12 21:09:52 +00:00
marsamos 2930eca4e6 changes in the name of path_int --> path_interpolation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7450 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 12:09:40 +00:00
marsamos 66ba7af36c no parallel with images is working. still inconsistencies with stdout (out.0_0) 
and if no redirection is done pw output is writen in two files ...
still some error messages for dummy close statement due to some check_writable.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7446 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:15:44 +00:00
giannozz 86871e5b2b Obsolete eelib dependencies, and eelib themself, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7437 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:34:41 +00:00
marsamos 54c97de444 neb working with the input parser. ONLY SERIAL AT THE MOMENT!!!!!! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7407 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 17:05:02 +00:00
marsamos 9c88f37515 a lot of cleaning for neb. parallelism on pw is working. parall 
on images not due to pw setup checks. neb is working on sp6, linux pc
and mac (g95). More cleanind on stdin and stdout has to be done
iosys is writing on pw output before neb opens file. the parall
has to be disentangled.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7333 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 22:17:20 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 14db1c13a1 NEB wasn't working any longer because of missing references to metadyn modules 
in routine compute_fes_grads, no longer used - removed with calling routine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7223 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-17 15:46:00 +00:00
marsamos a4a0b23e1b neb working also restart. To be tested in parallel. To be improved anyway. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7182 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-01 21:02:42 +00:00
marsamos 8dc65fa2e9 some modif, now neb reads its own namelist ... working apart tcpu. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7111 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-29 14:28:11 +00:00
degironc 059309ff56 "make clean" remove neb.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7077 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 19:15:17 +00:00
marsamos 5db6a4ce74 path related routines in pwtools moved to NEB dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7043 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 03:22:54 +00:00
giannozz 64179212c8 Fixed order of linking 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7041 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 13:07:36 +00:00
marsamos fc60405e72 add neb files to NEB dir (all from original path files) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7037 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 12:11:47 +00:00