dalcorso
91f1bf8300
make clean cleans also the VdW directory.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3147 c92efa57-630b-4861-b058-cf58834340f0
2006-06-01 08:44:40 +00:00
dalcorso
9a4e9abd6f
make veryclean now cleans also the atomic examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3022 c92efa57-630b-4861-b058-cf58834340f0
2006-04-18 12:12:48 +00:00
degironc
72fab066cd
Calculation of finite (imaginary) frequency molecular polarizability using
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the approximated TF+vW scheme added.
One new subdirectory, VdW, and one new example, example34.
Contributed by V.H. Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2994 c92efa57-630b-4861-b058-cf58834340f0
2006-04-03 10:33:22 +00:00
giannozz
5720bd6efb
Do not save binaries and libraries in iotk with 'make tar'
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2696 c92efa57-630b-4861-b058-cf58834340f0
2006-01-12 19:39:55 +00:00
silviu
1d3dfe4cb1
Directory name change CPVIB-->VIB (Courtesy of Paolo Gianozzi). Please
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remove directory CPVIB, run: "cvs update -d" and makedeps.sh before
recompiling. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2671 c92efa57-630b-4861-b058-cf58834340f0
2005-12-29 22:57:50 +00:00
giannozz
54d84bf266
Reference to chdens.x removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2660 c92efa57-630b-4861-b058-cf58834340f0
2005-12-28 15:08:23 +00:00
silviu
4e68eee07c
more adaptations to makefile [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2612 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:49:05 +00:00
silviu
97a670b341
update global Makefile for cpvib.x [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2514 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 21:32:25 +00:00
giannozz
4d8e648eea
No dependency of atomic upon PW
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2360 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 13:28:51 +00:00
dalcorso
73e80e9197
make very_clean deletes also configure.msg
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2328 c92efa57-630b-4861-b058-cf58834340f0
2005-10-21 15:14:11 +00:00
kokalj
c429b93857
target tar-gui didn't work, bacause the ";" was missing after "fi" statement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2325 c92efa57-630b-4861-b058-cf58834340f0
2005-10-21 11:19:30 +00:00
giannozz
e069328cc9
Miscellaneous small fixes and additions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2318 c92efa57-630b-4861-b058-cf58834340f0
2005-10-20 14:01:39 +00:00
dalcorso
92dd334b81
A file was missing in the tar file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2278 c92efa57-630b-4861-b058-cf58834340f0
2005-10-10 07:58:42 +00:00
ballabio
235d96d71e
separated LDFLAGS and LIBS [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2247 c92efa57-630b-4861-b058-cf58834340f0
2005-09-29 13:17:39 +00:00
cavazzon
89fc5481fc
- CP docs revised
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- CP postprocessing ( cppp.x ) now properly read restart.xml and
trajectory files to produce xcrysden files ( .xsf .axsf )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2235 c92efa57-630b-4861-b058-cf58834340f0
2005-09-26 15:56:23 +00:00
cavazzon
41c665b82b
- Executable fpmd.x no more built, new calculation "fpmd" added, to
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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
e0d3021cc5
Updated Makefile with better dependencies (AK)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-03 17:00:07 +00:00
cavazzon
b5fa8ee14b
- cell_base, added support for cell input units, ex: CELL_PARAMETERS (angstrom)
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- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 c92efa57-630b-4861-b058-cf58834340f0
2005-07-04 10:34:44 +00:00
giannozz
3785c10878
"make log" produces a ChangeLog file: bug fixed, html format added
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(Axel Kohlmeyer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1965 c92efa57-630b-4861-b058-cf58834340f0
2005-06-20 12:33:53 +00:00
giannozz
1045299ff0
Makefiles updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1929 c92efa57-630b-4861-b058-cf58834340f0
2005-06-02 20:06:41 +00:00
sbraccia
653d91bf20
iotk directory was not added to the archive.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1813 c92efa57-630b-4861-b058-cf58834340f0
2005-04-18 21:08:44 +00:00
cavazzon
0219a46b4c
- CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays
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now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
2005-04-14 21:08:53 +00:00
sbraccia
ddb2067a1e
Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified.
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Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1769 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 14:37:55 +00:00
ballabio
f3a972dc49
now also clib has a make.depend [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1723 c92efa57-630b-4861-b058-cf58834340f0
2005-03-18 11:24:02 +00:00
ballabio
765729b8b3
merged make.sys and make.rules together
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there was no reason they should be two different files
everybody must rerun configure
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
2005-03-08 18:44:10 +00:00
degironc
b9b137ef4b
minor fix for "make veryclean"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1620 c92efa57-630b-4861-b058-cf58834340f0
2005-02-07 15:35:37 +00:00
cavazzon
a0b0d1594c
- fixed a bug in make clean ( a "\" was missed )
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1561 c92efa57-630b-4861-b058-cf58834340f0
2005-01-15 11:05:58 +00:00
ballabio
1a88ccf424
fixed problem when $(MAKE) wasn't defined [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1556 c92efa57-630b-4861-b058-cf58834340f0
2005-01-14 11:32:21 +00:00
sbraccia
650a0b5537
Make veryclean corrected. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1548 c92efa57-630b-4861-b058-cf58834340f0
2005-01-07 16:03:29 +00:00
dalcorso
dadadae120
Merging of PWNC and PW. pw.x should now work for collinear,
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noncolinear and spin-orbit cases. pwnc.x is no more needed and the
directory PWNC and all its files will be removed.
Step one: added to PW the noncolinear routines that have not been
merged, changes on all the Makefiles.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1537 c92efa57-630b-4861-b058-cf58834340f0
2005-01-05 16:26:09 +00:00
ballabio
92f53354d0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1526 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 16:55:34 +00:00
ballabio
8889414f46
toplevel Makefile must include make.sys otherwise $(MAKE) may not be
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defined [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1525 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 16:54:03 +00:00
cavazzon
89ab8f3e55
- FPMD files added to CPV directory
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- FPMD directory is no more needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1479 c92efa57-630b-4861-b058-cf58834340f0
2004-11-25 14:51:47 +00:00
cavazzon
4d205dc09b
- updated dependencies and Makefiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1475 c92efa57-630b-4861-b058-cf58834340f0
2004-11-24 16:13:26 +00:00
ballabio
8a6525f4fe
renamed .dependencies to make.depend, added them to CVS [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
2004-11-09 10:53:55 +00:00
giannozz
f844069be0
Makefiles use now $(MAKE) and $(MFLAGS) as proposed by Axel - should allow
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for the use of GNU make in system having broken makefile - please test
Added path for mkl 7.0.1
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1427 c92efa57-630b-4861-b058-cf58834340f0
2004-11-04 15:02:30 +00:00
sbraccia
b8d603f2c9
oops ... C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1385 c92efa57-630b-4861-b058-cf58834340f0
2004-10-18 14:34:11 +00:00
sbraccia
a92d13a486
Fix contributed by Axel. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1384 c92efa57-630b-4861-b058-cf58834340f0
2004-10-18 14:33:18 +00:00
cavazzon
5246e75ab6
- small cleanup in FPMD
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- added XML-like library module (iotk_module version 2.4) written by Giovanni Bussi
- added pw_export PP utility to convert restart/punch file to portable XML format
still experimental, to compile it: make export (for the time being is not
included among the "all", make all does not compile it)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1383 c92efa57-630b-4861-b058-cf58834340f0
2004-10-15 17:25:56 +00:00
giannozz
da9007805a
"make tar" was not saving atomic_doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1332 c92efa57-630b-4861-b058-cf58834340f0
2004-09-23 12:24:03 +00:00
ballabio
fc3e0e195a
fixed "make clean" [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1280 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 12:55:07 +00:00
ballabio
3342f483a9
changed name par2.x to fpmd.x [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1244 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 15:52:02 +00:00
ballabio
c1790428d9
make (very)clean must not remove bin/ [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1224 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 10:57:12 +00:00
ballabio
af71886bb8
oops... [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1218 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 17:08:51 +00:00
ballabio
7bece4b4eb
cleanup and some reorganization [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
2004-09-02 17:07:31 +00:00
giannozz
2122107b07
"make"makes linkns as well
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1201 c92efa57-630b-4861-b058-cf58834340f0
2004-09-01 17:56:56 +00:00
sbraccia
013883040f
Some version of make does not appreciate comments on a command line.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1184 c92efa57-630b-4861-b058-cf58834340f0
2004-08-27 08:51:51 +00:00
profeta
fa018b1576
Add efg.x in make links
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1143 c92efa57-630b-4861-b058-cf58834340f0
2004-08-20 13:43:04 +00:00
giannozz
f17501572d
Support for mac-osx added (contributed by Pascal Thibaudeau)
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Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
2004-08-09 16:35:51 +00:00
ballabio
c86e38170e
added postprocessor for FPMD
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converts to XSF, GRD and PDB format [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1101 c92efa57-630b-4861-b058-cf58834340f0
2004-07-29 14:03:41 +00:00