mirror of https://gitlab.com/QEF/q-e.git
several new features:
- executables can now be specified by path only - making ld1.x runable - new xcrysden versions don't need XCRYSDEN_TOPDIR, but pwgui needs it to run xcrysden (for some specific reasons), Making a notification to the user is such case occurs git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5701 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj
parent
37a3f8861b
commit
4f4decafaa
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@ -19,7 +19,7 @@
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# CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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#
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#
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# $Id: menustate.itcl,v 1.3 2008-02-15 17:29:58 kokalj Exp $
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# $Id: menustate.itcl,v 1.4 2009-07-16 16:58:45 kokalj Exp $
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#
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proc ::pwscf::menustate::editable {obj moduleIdent} {
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@ -37,8 +37,10 @@ proc ::pwscf::menustate::xcrysden {obj moduleIdent} {
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global env
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::tclu::DEBUG xcrysden: moduleIdent = $moduleIdent
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if { ! [info exists env(XCRYSDEN_TOPDIR)] || ! [string match *pw $moduleIdent] } {
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if { [auto_execok xcrysden] != "" && ! [info exists env(XCRYSDEN_TOPDIR)] } {
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}
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if { ( ! [info exists env(XCRYSDEN_TOPDIR)] && [auto_execok xcrysden] == "" ) || ! [string match *pw $moduleIdent] } {
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return disabled
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} else {
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return normal
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@ -50,7 +52,7 @@ proc ::pwscf::menustate::runnable {obj moduleIdent} {
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::tclu::DEBUG runnable: moduleIdent = $moduleIdent
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if { [regexp {(pw|ph|pp|pr|d3)} $moduleIdent] } {
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if { [regexp {(pw|ph|pp|pr|d3|atomic)} $moduleIdent] } {
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return normal
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} else {
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return disabled
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@ -19,7 +19,7 @@
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# CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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#
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#
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# $Id: run.itcl,v 1.7 2008-11-26 14:44:41 kokalj Exp $
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# $Id: run.itcl,v 1.8 2009-07-16 16:58:45 kokalj Exp $
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#
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proc ::pwscf::run::run {guiObj {init 1} {use_defaults 1}} {
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@ -41,9 +41,9 @@ proc ::pwscf::run::run {guiObj {init 1} {use_defaults 1}} {
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set _run(PW,$moduleObj) $::pwscf::settings(PW)
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set _run(PH,$moduleObj) $::pwscf::settings(PH)
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set _run(PP,$moduleObj) $::pwscf::settings(PP)
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#set _run(CHDENS,$moduleObj) $::pwscf::settings(CHDENS)
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set _run(PROJWFC,$moduleObj) $::pwscf::settings(PROJWFC)
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set _run(D3,$moduleObj) $::pwscf::settings(D3)
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set _run(LD1,$moduleObj) $::pwscf::settings(LD1)
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} else {
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# use values as specified in the current configuration
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set _run(RUN.prefix,$moduleObj) $run(RUN.prefix,$moduleObj)
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@ -51,9 +51,9 @@ proc ::pwscf::run::run {guiObj {init 1} {use_defaults 1}} {
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set _run(PW,$moduleObj) $run(PW,$moduleObj)
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set _run(PH,$moduleObj) $run(PH,$moduleObj)
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set _run(PP,$moduleObj) $run(PP,$moduleObj)
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#set _run(CHDENS,$moduleObj) $run(CHDENS,$moduleObj)
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set _run(PROJWFC,$moduleObj) $run(PROJWFC,$moduleObj)
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set _run(D3,$moduleObj) $run(D3,$moduleObj)
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set _run(LD1,$moduleObj) $run(LD1,$moduleObj)
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}
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#
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@ -91,6 +91,12 @@ proc ::pwscf::run::run {guiObj {init 1} {use_defaults 1}} {
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# find out the outdir and create it !!!
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_mkdirOutdir $moduleObj
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}
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*ld1 {
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set runCmd "$_run(RUN.prefix,$moduleObj) $_run(LD1,$moduleObj) $_run(RUN.postfix,$moduleObj)"
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# find out the outdir and create it !!!
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_mkdirOutdir $moduleObj
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}
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default {
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# module not yet supported ...
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return 0
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@ -238,9 +244,9 @@ proc ::pwscf::run::_init {guiObj} {
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::tclu::newset run(PW,$moduleObj) $::pwscf::settings(PW)
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::tclu::newset run(PH,$moduleObj) $::pwscf::settings(PH)
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::tclu::newset run(PP,$moduleObj) $::pwscf::settings(PP)
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#::tclu::newset run(CHDENS,$moduleObj) $::pwscf::settings(CHDENS)
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::tclu::newset run(PROJWFC,$moduleObj) $::pwscf::settings(PROJWFC)
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::tclu::newset run(D3,$moduleObj) $::pwscf::settings(D3)
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::tclu::newset run(LD1,$moduleObj) $::pwscf::settings(LD1)
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#
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# determine what are the IO-files
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@ -273,11 +279,12 @@ proc ::pwscf::run::_init {guiObj} {
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proc ::pwscf::run::getProg {moduleIdent} {
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switch -glob -- $moduleIdent {
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*pw { return pw.x }
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*ph { return ph.x }
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*pp { return pp.x }
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*pr { return projwfc.x }
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*d3 { return d3.x }
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*pw { return pw.x }
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*ph { return ph.x }
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*pp { return pp.x }
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*pr { return projwfc.x }
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*d3 { return d3.x }
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*atomic { return ld1.x }
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default {
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# module not yet supported ...
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return ""
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@ -19,7 +19,7 @@
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# CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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#
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#
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# $Id: settings.itcl,v 1.6 2008-02-15 17:30:00 kokalj Exp $
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# $Id: settings.itcl,v 1.7 2009-07-16 16:58:45 kokalj Exp $
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#
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proc ::pwscf::settings {gui} {
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@ -51,6 +51,18 @@ proc ::pwscf::_settingsOK {t obj} {
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proc ::pwscf::_settingsApply {obj} {
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$obj saveToVar ::pwscf
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puts stderr [array get ::pwscf::settings]
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puts stderr "::pwscf::settings_how_exe = $::pwscf::settings_how_exe"
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if { $::pwscf::settings_how_exe == "path" } {
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set ::pwscf::settings(PW) $::pwscf::settings(BINDIR)/pw.x
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set ::pwscf::settings(PH) $::pwscf::settings(BINDIR)/ph.x
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set ::pwscf::settings(PP) $::pwscf::settings(BINDIR)/pp.x
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set ::pwscf::settings(PROJWFC) $::pwscf::settings(BINDIR)/projwfc.x
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set ::pwscf::settings(D3) $::pwscf::settings(BINDIR)/d3.x
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set ::pwscf::settings(LD1) $::pwscf::settings(BINDIR)/ld1.x
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}
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}
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proc ::pwscf::_settingsSave {obj} {
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@ -118,11 +130,28 @@ proc ::pwscf::_settingsModule {} {
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var RUN.postfix -variable ::pwscf::settings(RUN.postfix) -label "Postfix:"
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}
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line pwscf_exe -name "Specify executables (i.e. /usr/local/bin/pw.x)" {
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var PW -variable ::pwscf::settings(PW) -label "Executable \"pw.x\":" -widget entryfileselect
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var PH -variable ::pwscf::settings(PH) -label "Executable \"ph.x\":" -widget entryfileselect
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var PP -variable ::pwscf::settings(PP) -label "Executable \"pp.x\":" -widget entryfileselect
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var PROJWFC -variable ::pwscf::settings(PROJWFC) -label "Executable \"projwfc.x\":" -widget entryfileselect
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var D3 -variable ::pwscf::settings(D3) -label "Executable \"d3.x\":" -widget entryfileselect
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auxilvar HOW_EXE {
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-label "How to specify executables:"
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-widget radiobox
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-textvalue {
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"by specifying the path"
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"each executable separately"
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}
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-value { path binaries }
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}
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group path -decor normal {
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var BINDIR -variable ::pwscf::settings(BINDIR) -label "Specify the path for QE binaries:" -widget entrydirselect
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}
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group binaries -decor normal {
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var PW -variable ::pwscf::settings(PW) -label "Executable \"pw.x\":" -widget entryfileselect
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var PH -variable ::pwscf::settings(PH) -label "Executable \"ph.x\":" -widget entryfileselect
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var PP -variable ::pwscf::settings(PP) -label "Executable \"pp.x\":" -widget entryfileselect
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var PROJWFC -variable ::pwscf::settings(PROJWFC) -label "Executable \"projwfc.x\":" -widget entryfileselect
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var D3 -variable ::pwscf::settings(D3) -label "Executable \"d3.x\":" -widget entryfileselect
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var LD1 -variable ::pwscf::settings(LD1) -label "Executable \"ld1.x\":" -widget entryfileselect
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}
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}
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}
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@ -212,6 +241,20 @@ proc ::pwscf::_settingsModule {} {
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}
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}
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tracevar HOW_EXE w {
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set how [varvalue HOW_EXE]
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if { $how == "path" } {
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varset HOW_EXE -value path
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set ::pwscf::settings_how_exe path
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groupwidget path enable
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groupwidget binaries disable
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} else {
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set ::pwscf::settings_how_exe binaries
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groupwidget path disable
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groupwidget binaries enable
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}
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}
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postprocess {
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loadFromVar
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@ -226,6 +269,12 @@ proc ::pwscf::_settingsModule {} {
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widgetconfigure $elem -editable true -textvalues $::pwscf::settings($elem.list)
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}
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widgetconfigure PW -width 50
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set how [varvalue HOW_EXE]
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if { $how == {} } {
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varset HOW_EXE -value path
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}
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puts stderr "how=$how"
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}
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}]
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return $obj
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@ -19,7 +19,7 @@
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# CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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#
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#
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# $Id: view.itcl,v 1.5 2008-02-29 08:27:04 kokalj Exp $
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# $Id: view.itcl,v 1.6 2009-07-16 16:58:45 kokalj Exp $
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#
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proc ::pwscf::view::inputByPager {guiObj} {
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@ -45,6 +45,12 @@ proc ::pwscf::view::inputByPager {guiObj} {
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proc ::pwscf::view::structByXcrysden {guiObj} {
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variable ::pwscf::settings
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global env
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if { ! [info exists env(XCRYSDEN_TOPDIR)] && [auto_execok xcrysden] != "" } {
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tk_messageBox -title Notification -type ok -icon info \
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-message "To view the structure by xcrysden, the XCRYSDEN_TOPDIR\nenviromental variable has to be defined !!!"
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return
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}
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set moduleObj [$guiObj getSelected moduleObj]
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set moduleIdent [$guiObj getSelected moduleIdent]
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