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Superconducting Toolkit


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Revisão778b90599e69a2a6922bcae2aad272c8c3e98074 (tree)
Hora2015-03-02 18:07:53
Autorgiannozz <giannozz@c92e...>
Commitergiannozz

Mensagem de Log

Final detalis for 5.1.2 release

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11416 c92efa57-630b-4861-b058-cf58834340f0

Mudança Sumário

Diff

--- a/Doc/release-notes
+++ b/Doc/release-notes
@@ -14,7 +14,7 @@ Incompatible changes in 5.1.2 version:
1414 * PHonon: input variable iverbosity => verbosity
1515 * The (undocumented) *.evp file of CP uses a slightly different format
1616 (equally undocumented) since v.5.1.1. In order to use original format,
17- compiles with __OLD_FORMAT preprocessing variable on.
17+ compile with __OLD_FORMAT preprocessing variable on.
1818
1919 Fixed in 5.1.2 version:
2020
@@ -30,6 +30,10 @@ Fixed in 5.1.2 version:
3030 * Symmetry printout could lead to error exit in same cases
3131 * Restarting from incomplete calculation could lead in some cases
3232 to mysterious crashes due to usage of unitialized communicator
33+ * PH: option only_init + US or PAW was not working.
34+ * Minor printout bug: the printed number of symmetries with fractional
35+ translations was sometimes incorrect in the noncollinear magnetic case.
36+
3337
3438 Incompatible changes in 5.1.1 version:
3539
--- a/Modules/fft_parallel.f90
+++ b/Modules/fft_parallel.f90
@@ -73,6 +73,8 @@ SUBROUTINE tg_cft3s( f, dfft, isgn, use_task_groups )
7373 LOGICAL, OPTIONAL, INTENT(in) :: use_task_groups
7474 ! specify if you want to use task groups parallelization
7575 !
76+ ! the following ifdef prevents usage of directive in older ifort versions
77+ !
7678 #if defined(__INTEL_COMPILER)
7779 #if __INTEL_COMPILER >= 1300
7880 !dir$ attributes align: 4096 :: yf, aux
--- a/PW/Doc/user_guide.tex
+++ b/PW/Doc/user_guide.tex
@@ -400,7 +400,8 @@ total magnetization is zero.
400400 If \texttt{starting\_magnetization} is different from zero, it makes a
401401 noncollinear spin polarized calculation with spin-orbit interaction. The
402402 final spin magnetization might be zero or different from zero depending
403-on the system.
403+on the system. Note that the code will look only for symmetries that leave
404+the starting magnetization unchanged.
404405
405406 Furthermore to make a spin-orbit calculation you must use fully
406407 relativistic pseudopotentials at least for the atoms in which you
--- a/install/plugins_list
+++ b/install/plugins_list
@@ -21,25 +21,25 @@ GIPAW_URL=$(URL)$(GIPAW).tar.gz
2121 PLUMED=plumed-1.3-qe
2222 PLUMED_URL=$(URL)$(PLUMED).tar.gz
2323 #
24-LD1=atomic-5.1.1
24+LD1=atomic-5.1.2
2525 LD1_URL=$(URL)$(LD1).tar.gz
2626 #
27-XSPECTRA=xspectra-5.1.1
27+XSPECTRA=xspectra-5.1.2
2828 XSPECTRA_URL=$(URL)$(XSPECTRA).tar.gz
2929 #
30-PWCOND=pwcond-5.1.1
30+PWCOND=pwcond-5.1.2
3131 PWCOND_URL=$(URL)$(PWCOND).tar.gz
3232 #
33-NEB=neb-5.1.1
33+NEB=neb-5.1.2
3434 NEB_URL=$(URL)$(NEB).tar.gz
3535 #
36-PHONON=PHonon-5.1.1
36+PHONON=PHonon-5.1.2
3737 PHONON_URL=$(URL)$(PHONON).tar.gz
3838 #
39-TDDFPT=tddfpt-5.1.1
39+TDDFPT=tddfpt-5.1.2
4040 TDDFPT_URL=$(URL)$(TDDFPT).tar.gz
4141 #
42-GUI=PWgui-5.1
42+GUI=PWgui-5.1.2
4343 GUI_URL=$(URL)$(GUI).tar.gz
4444 #
4545 GPU=v14.06.0