already been included by mistake in a previous commit. Can be activated using
script "dev-tools/mem_counter" on selected directories (and recompiling);
can be deactivated using "dev-tools/mem_counter -r" (and recompiling).
A small fortran file added into UtliXlib (seemed the most sensible place).
A small change to qes_libs.f90 to avoid compilation problems (line too long).
Small patch by Scott Brozel signaling download failures added.
Essential and very incomplete documentation of what is inside dev-tools added.
is read from xml file (which never happens and will soon disappear). The
broadcast hangs for messages of size iotk_attrlenx (65536)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13897 c92efa57-630b-4861-b058-cf58834340f0
for some obscure reason PGI produces the wrong number in a rather complex but
perfectly legitimate mathematical expression. Maybe the last one?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13893 c92efa57-630b-4861-b058-cf58834340f0
INPUT_*.html|txt files; this is done by calling the helpdoc with the
--version option and in turn "make doc" as "make doc VERSION=..."
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12757 c92efa57-630b-4861-b058-cf58834340f0
INPUT_*.html|txt files; this is done by calling the helpdoc with the
--version option
- improved layout for the description of card's flags/options
- improved layout related to recently added "options" tag
- better linking to variables; now the links are correct even if the
variable's name includes parenthesis (e.g. Hubbard_J(i,ityp))
- better treatment of supported html primitive tags
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12749 c92efa57-630b-4861-b058-cf58834340f0
INPUT_*.html|txt files; this is done by calling the helpdoc with the
--version option
- printing the error message if the execution of xsltproc fails
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12747 c92efa57-630b-4861-b058-cf58834340f0
1. doi are automatically turned into links in *.def files
2. several HTML tags can be used in *.def files for nicer formating, e.g.:
@b { text } for <b>text</b>
@i { text } for <i>text</i>
....
(list of supported tags is specified at the end of helpdoc.scheme)
3. new "options" tag to make options of optional variables, such as
pw.x's smearing, machine semantic in *.def files. Consider the old syntax:
var smearing -type CHARACTER {
info {
Available options are:
'gaussian', 'gauss':
ordinary Gaussian spreading (Default)
'methfessel-paxton', 'm-p', 'mp':
Methfessel-Paxton first-order spreading
(see PRB 40, 3616 (1989)).
...
}
}
This can be now specified as:
var smearing -type CHARACTER {
options {
info {
Available options are:
}
opt -val {'gaussian', 'gauss'} {
ordinary Gaussian spreading (Default)
}
opt -val {'methfessel-paxton', 'm-p', 'mp'} {
Methfessel-Paxton first-order spreading
(see PRB 40, 3616 (1989)).
}
...
}
}
All the changes are backward compatible ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12726 c92efa57-630b-4861-b058-cf58834340f0
1. doi are automatically turned into links in *.def files
2. several HTML tags can be used in *.def files for nicer formating, e.g.:
@b { text } for <b>text</b>
@i { text } for <i>text</i>
....
(list of supported tags is specified at the end of helpdoc.scheme)
3. new "options" tag to make options of optional variables, such as
pw.x's smearing, machine semantic in *.def files. Consider the old syntax:
var smearing -type CHARACTER {
info {
Available options are:
'gaussian', 'gauss':
ordinary Gaussian spreading (Default)
'methfessel-paxton', 'm-p', 'mp':
Methfessel-Paxton first-order spreading
(see PRB 40, 3616 (1989)).
...
}
}
This can be now specified as:
var smearing -type CHARACTER {
options {
info {
Available options are:
}
opt -val {'gaussian', 'gauss'} {
ordinary Gaussian spreading (Default)
}
opt -val {'methfessel-paxton', 'm-p', 'mp'} {
Methfessel-Paxton first-order spreading
(see PRB 40, 3616 (1989)).
}
...
}
}
All the changes are backward compatible ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12725 c92efa57-630b-4861-b058-cf58834340f0
1. INPUT_*.def files can now reference the variables, namelists, cards. ... within the textual description using the @ref special-command, e.g.:
info {
This variable is used for this and that. See also @ref othervar.
}
2. INPUT_*.def files can now link external documents withing the textual description using the @link special-command, e.g.:
info {
See also the @link INPUT_PH.html file.
}
3. all instances of http://**** within the text are automatically turned into links
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12711 c92efa57-630b-4861-b058-cf58834340f0
1. INPUT_*.def files can now reference the variables, namelists, cards. ... within the textual description using the @ref special-command, e.g.:
info {
This variable is used for this and that. See also @ref othervar.
}
2. INPUT_*.def files can now link external documents withing the textual description using the @link special-command, e.g.:
info {
See also the @link INPUT_PH.html file.
}
3. all instances of http://**** within the text are automatically turned into links
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12710 c92efa57-630b-4861-b058-cf58834340f0
2. making somewhat simpler implementation of TOC
3. some changes to make more compliant HTML
4. some stylistic enhancements
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12689 c92efa57-630b-4861-b058-cf58834340f0
An example of the supercard is the following input section of neb.x:
BEGIN_PATH_INPUT
... neb specific namelists and cards ...
BEGIN_PATH_INPUT
Here is how this is coded in the iNPUT_NEB.def file:
supercard BEGIN_PATH_INPUT -endtag END_PATH_INPUT {
namelist PATH {
... etc.
}
}
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12688 c92efa57-630b-4861-b058-cf58834340f0
input syntax. A supercard is a section of input that contains at
least one namelist, card, or lower-level supercard.
An example of the supercard is the following input section of neb.x:
BEGIN_PATH_INPUT
... neb specific namelists and cards ...
BEGIN_PATH_INPUT
Here is how this is coded in the iNPUT_NEB.def file:
supercard BEGIN_PATH_INPUT -endtag END_PATH_INPUT {
namelist PATH {
... etc.
}
}
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12686 c92efa57-630b-4861-b058-cf58834340f0
possibility to specify several variables in the see {} tag of
INPUT_*.def. E.g. now one can use:
var constrained_magnetization -type CHARACTER {
see { lambda, fixed_magnetization }
...
}
And it will work as expected: in respective INPUT_*.html correct
links to "lambda" and "fixed_magnetization" will be made.
(before a single but wrong link was made)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12652 c92efa57-630b-4861-b058-cf58834340f0
possibility to specify several variables in the see {} tag of
INPUT_*.def. E.g. now one can use:
var constrained_magnetization -type CHARACTER {
see { lambda, fixed_magnetization }
...
}
And it will work as expected: in respective INPUT_*.html correct
links to "lambda" and "fixed_magnetization" will be made.
(before a single but wrong link was made)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12651 c92efa57-630b-4861-b058-cf58834340f0
with aid of helpdoc utility and INPUT_*.def files
(purpose: to make the editing of Quantum ESPRESSO input files
somewhat easier and more comfortable with Emacs editor)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12640 c92efa57-630b-4861-b058-cf58834340f0
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
with hybrid functionals is missing an energy term, calculated only at the
end of the loop. No printing is better than printing confusing information
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11412 c92efa57-630b-4861-b058-cf58834340f0
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