1902248afd
dft-d3 directpry must be cleaned as well by "make clean"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13990 c92efa57-630b-4861-b058-cf58834340f0
2017-11-11 08:59:58 +00:00
110b4c1dd9
"make cp" was working only after "make pw" due to a missing dependency
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13935 c92efa57-630b-4861-b058-cf58834340f0
2017-10-19 05:55:59 +00:00
d77464602c
modified main Makefile for dft-d3
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13906 c92efa57-630b-4861-b058-cf58834340f0
2017-10-13 13:40:04 +00:00
065fa069cf
adding the forgotten install/configure file together with few other things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13657 c92efa57-630b-4861-b058-cf58834340f0
2017-07-30 20:54:07 +00:00
4636bca635
KS_Solvers directory has been created with three subdirectories:
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KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI.
Two are currently used by QE, the third one implements the Davidson
diagonalization within the Reverse Communication Interface paradigm,
courtesy of Micael Oliveira.
KS_Solvers routines depend only on lower level libraries, notably UtilXlib,
LAXlib, (SCA)LAPACK, and BLAS.
reorganization can be improved. For instance some duplicated routines like
cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need
to include KS_Solvers directories in the link step of many codes.
Minimal changes to calling sequence have been made, essentially just adding
h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a
specific calling sequence ihardcode inside the routines that agree with PWSCF one).
This could be avoided adopting the RCI paradigm.
Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing
even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested),
12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the
original version)
I assume the modified calling procedure is working and the problem lies somewhere else.
Randomly tested some examples in pw, ph, pwcond and it seams to work.
Please report any problem.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0
2017-07-29 12:19:19 +00:00
2d1e77948a
adding the FoX library to the archive and adding its compilation as external library
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13643 c92efa57-630b-4861-b058-cf58834340f0
2017-07-28 20:01:07 +00:00
fe8300299c
mp_diag.f90 moved from Modules to LAXlib
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dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13641 c92efa57-630b-4861-b058-cf58834340f0
2017-07-28 14:21:28 +00:00
7fd27ba0ad
UtilXlib directory created to contain a library (libutil.a) for
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basic operations: error handling, timing clocks, interfaces to basic mpi
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed.
MANY files are updated to comply with the move.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
2017-07-26 11:15:20 +00:00
2703a03dc2
Increased the maximum number of clocks.
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tmp -> tempdir in Makefile.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13628 c92efa57-630b-4861-b058-cf58834340f0
2017-07-25 13:40:25 +00:00
8e0bc6116e
Addition of external download of SternheimerGW to the Makefile
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By Martin Schlipf
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13595 c92efa57-630b-4861-b058-cf58834340f0
2017-07-13 13:36:19 +00:00
e20148bf55
Miscellaneous cleanup: removal of now, minor corrections. Everything should be
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safe but please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13531 c92efa57-630b-4861-b058-cf58834340f0
2017-05-25 14:36:54 +00:00
d71d6786d3
Addition of Travis for CI.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13241 c92efa57-630b-4861-b058-cf58834340f0
2017-01-11 10:27:43 +00:00
b6571811da
Update from wannier90-2.0.1 to the new wannier90-2.1.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13225 c92efa57-630b-4861-b058-cf58834340f0
2017-01-07 16:42:26 +00:00
f06f5f3422
Fix for Debian bug report #841096
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13149 c92efa57-630b-4861-b058-cf58834340f0
2016-11-14 14:20:19 +00:00
9dbe9e0761
Backport the debugs from the qe-6 new distrib into the qe-forge svn.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13096 c92efa57-630b-4861-b058-cf58834340f0
2016-10-08 13:29:31 +00:00
84eb939b91
(semi)automated release script/procedure reflecting 6.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13088 c92efa57-630b-4861-b058-cf58834340f0
2016-10-04 17:37:33 +00:00
013cee3dff
One space too much...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13064 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 14:19:08 +00:00
11fe7bba45
Update packaging procedure
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13063 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 13:59:36 +00:00
8542d4ebca
GWW clean step missing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13062 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 13:11:16 +00:00
69cd3955c0
PWgui included in qe source package
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13057 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 10:01:15 +00:00
9f1324e20b
"Examples" is a new external target
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13056 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 09:32:22 +00:00
ad603aeaed
New packaging
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13052 c92efa57-630b-4861-b058-cf58834340f0
2016-10-01 17:20:29 +00:00
831aec3eb4
removing the "if" around the "gui" target description, which prevented its printout
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13030 c92efa57-630b-4861-b058-cf58834340f0
2016-09-27 09:12:16 +00:00
36b863d7cd
Added automatic download and compialtion of D3Q and phonon thermal transport codes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12984 c92efa57-630b-4861-b058-cf58834340f0
2016-09-19 13:03:44 +00:00
fdd3a54ed3
Leftover to be removed during distclean
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12956 c92efa57-630b-4861-b058-cf58834340f0
2016-09-11 15:41:38 +00:00
7f7807a958
Netlib BLAS is part of Netlib LAPACK (same packaging). No point to keep two
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separated targets. Configure option will reflect this as well. More cleaning
needed toward simplified makefiles
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12939 c92efa57-630b-4861-b058-cf58834340f0
2016-09-09 14:27:10 +00:00
7dbc8682dd
Cleaning GPU targets. Version numbers updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12875 c92efa57-630b-4861-b058-cf58834340f0
2016-08-29 13:06:21 +00:00
325d3a75c6
The last changes to the makedeps script were not so smart (the script itself is
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not so smart and should be simplified as much as possible). Minor Makefile
change: it is no longer needed to compile Modules in order to run the makedeps
script (it is sufficient to regenerate the version.f90 file).
make.depend updated: there were several dependencies of nonexistent files.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12873 c92efa57-630b-4861-b058-cf58834340f0
2016-08-29 12:42:14 +00:00
535580646f
Better usage of PREFIX, upon suggestion by Nick Thompson
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12746 c92efa57-630b-4861-b058-cf58834340f0
2016-08-16 12:35:38 +00:00
2cbb592184
adding tar-qe-modes target for making the QE-modes tarball
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12649 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 16:29:58 +00:00
02ce4df8d6
make.sys => make.inc. All other codes using make.sys should modify their build
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mechanism accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
2016-06-25 07:26:50 +00:00
ebe5b82a32
Little changes that only affect behaviour with BuildBot
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12415 c92efa57-630b-4861-b058-cf58834340f0
2016-05-18 08:09:12 +00:00
9091dbcf18
Minor fixes to make install
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12407 c92efa57-630b-4861-b058-cf58834340f0
2016-05-15 16:46:55 +00:00
ce5c59e8fb
Misc problems noticed by David Strubbe
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12388 c92efa57-630b-4861-b058-cf58834340f0
2016-05-04 20:20:39 +00:00
df30a665aa
Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to
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prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
2016-04-27 14:53:38 +00:00
9f75263c56
Final fixes for EPW build process. Now it works ... yeee
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12356 c92efa57-630b-4861-b058-cf58834340f0
2016-04-25 17:19:14 +00:00
958bb5da4d
"make clean" should now clean LR_Modules as well
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12184 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 16:45:02 +00:00
01bf571bd4
The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules.
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Further reunification of TDDFPT with the routines in LR_Modules can and should be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 15:47:13 +00:00
1fea499fae
Since we are in the process of moving stuff around, I think it is a good
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moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more.
Packages using QE routines should just remove links to flib/flib.a.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
2016-01-26 12:51:02 +00:00
9b1d94e96c
"make clean" wasn't making clean atomic/ and NEB/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12068 c92efa57-630b-4861-b058-cf58834340f0
2016-01-25 22:03:19 +00:00
7f09771383
- LAXlib
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12061 c92efa57-630b-4861-b058-cf58834340f0
2016-01-23 20:09:07 +00:00
c436762fe4
dependencies and Makefiles updated so that "make all" compiles
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PH/phcom.f90 split in PH/phcom.f90 + LR_Modules/lrcom.f90 that contains
qpoint module
A number of routines using these variables needed to be modified to explicitely
load qpoint (in addition to phcom)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12005 c92efa57-630b-4861-b058-cf58834340f0
2016-01-18 22:48:44 +00:00
cb579e7730
First attempt of a compilation of the new linear-response modules (of course
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it fails)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12003 c92efa57-630b-4861-b058-cf58834340f0
2016-01-18 19:32:00 +00:00
07bf01efb6
Layla had last-minute second thoughts...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11971 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 16:15:18 +00:00
1bb16ac2c1
Minor udpdates to documentation, version number updated to 5.3
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 15:25:24 +00:00
33438bfa8a
Adding SaX
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11964 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 13:38:50 +00:00
3e9b29fbb1
Added make distclean: revert distribution to the original status
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11957 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 10:51:21 +00:00
6dfb6a5239
New Makefile message if no target specified
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11934 c92efa57-630b-4861-b058-cf58834340f0
2016-01-05 15:18:42 +00:00
2695599b83
test-suite can be called via make (limitations apply, for now).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11922 c92efa57-630b-4861-b058-cf58834340f0
2015-12-26 19:45:20 +00:00
fdf7766648
- FFT Modules replaced by FFTXlib
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 10:37:48 +00:00
giannozz