Merge branch 'release-6.4' into 'master'

Release 6.4

See merge request QEF/q-e!371

CPV/Doc/INPUT_CP.html

@@ -46,7 +46,7 @@
 <tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
 <h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
 <h2 style="margin: 10 10 10 15; text-align: left;"> Program:
-	      cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
+	      cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -586,7 +586,8 @@ <h3>TABLE OF CONTENTS</h3>
          </td>
 </tr>
 <tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
-'small': memory-saving tricks are implemented. Currently:
+'small': NO LONGER IMPLEMENTED SINCE v.6.3
+         memory-saving tricks are implemented. Currently:
          - the G-vectors are sorted only locally, not globally
          - they are not collected and written to file
          For large systems, the memory and time gain is sizable
@@ -3938,7 +3939,7 @@ <h3>Description of items:</h3>
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Tue Oct 23 15:42:16 CEST 2018.
+	  This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019.
 	</small>
 </body>
 </html>

CPV/Doc/INPUT_CP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: cp.x / CP / Quantum Espresso (version: svn)
+Program: cp.x / CP / Quantum Espresso (version: 6.4)
 ------------------------------------------------------------------------
 
 
@@ -311,7 +311,8 @@ NAMELIST: &CONTROL
 
    Type:           CHARACTER
    Default:        'default'
-   Description:    'small': memory-saving tricks are implemented. Currently:
+   Description:    'small': NO LONGER IMPLEMENTED SINCE v.6.3
+                            memory-saving tricks are implemented. Currently:
                             - the G-vectors are sorted only locally, not globally
                             - they are not collected and written to file
                             For large systems, the memory and time gain is sizable
@@ -2490,4 +2491,4 @@ CARD: AUTOPILOT
 ===END OF CARD==========================================================
 
 
-This file has been created by helpdoc utility on Tue Oct 23 15:42:16 CEST 2018
+This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019

CPV/Doc/INPUT_CPPP.html

@@ -46,7 +46,7 @@
 <tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
 <h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
 <h2 style="margin: 10 10 10 15; text-align: left;"> Program:
-	      cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
+	      cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
 </h2>
 </th></tr>
 <tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@@ -406,7 +406,7 @@ <h3>TABLE OF CONTENTS</h3>
 </td></tr>
 </table>
 <small>
-	  This file has been created by helpdoc utility on Fri Jun 22 17:11:00 CEST 2018.
+	  This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019.
 	</small>
 </body>
 </html>

CPV/Doc/INPUT_CPPP.txt

@@ -3,7 +3,7 @@
 ------------------------------------------------------------------------
 INPUT FILE DESCRIPTION
 
-Program: cppp.x / CP / Quantum Espresso (version: svn)
+Program: cppp.x / CP / Quantum Espresso (version: 6.4)
 ------------------------------------------------------------------------
 
 
@@ -225,4 +225,4 @@ NAMELIST: &INPUTPP
 ===END OF NAMELIST======================================================
 
 
-This file has been created by helpdoc utility on Fri Jun 22 17:10:59 CEST 2018
+This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019

CPV/Doc/Makefile

@@ -1,4 +1,4 @@
-VERSION = svn
+VERSION = git
 HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
 LATEX   = pdflatex
 LATEX2HTML = latex2html

CPV/Doc/user_guide.tex

@@ -1,5 +1,5 @@
 \documentclass[12pt,a4paper]{article}
-\def\version{6.3}
+\def\version{6.4}
 \def\qe{{\sc Quantum ESPRESSO}}
 
 \usepackage{html}
@@ -124,16 +124,18 @@ \section{Compilation}
 
 As a final check that compilation was successful,
 you may want to run some or all of the tests
-and examples. Please see the general User's Guide for their setup. Automated tests for \cpx\ are in directory 
-\texttt{tests/} and can be run via the
-script \texttt{check\_cp.x.j}
+and examples. 
+Automated tests for \cpx\ are in directory 
+\texttt{test-suite/} and can be run via the 
+\texttt{Makefile} found there.
+Please see the general User's Guide for their setup. 
 
 You may take the tests and examples distributed 
 with \CP\ as templates for writing your own input
-files. Input files for tests are contained
-in \texttt{tests/} subdirectory with file type 
-\texttt{*.in1}, \texttt{*.in2}, ... . Input file for examples
-are produced if you run the examples in the 
+files. Input files for tests are contained in
+subdirectories \texttt{test-suite/cp\_*} with file type 
+\texttt{*.in1}, \texttt{*.in2}, ... . Input files for examples
+are produced, if you run the examples, in the 
 \texttt{results/} subdirectories, with names ending
 with \texttt{.in}.
 

Doc/Makefile

@@ -21,43 +21,51 @@ clean:
 	- rm -f INPUT_*.html INPUT_*.txt INPUT_*.xml qe-input-ref.html
 
 developer_man: developer_man.pdf
-	rm -rf developer_man/
-	latex2html \
+	- rm -rf developer_man/
+	- latex2html \
                 -t "Developer's Manual for Quantum-ESPRESSO" \
                 -html_version 3.2,math \
                 -toc_depth 3 -split 3 -toc_stars -show_section_numbers \
                 -local_icons -image_type png \
                 developer_man.tex
-	cd developer_man; \
-        for file in *.html; do \
-                cp $$file /tmp/$$file; \
-                cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
-                rm -f /tmp/$$file; \
-        done
-	@echo ""
-	@echo "***"
-	@echo "*** Developer's Manual created in developers_manual/developers_manual.html"
-	@echo "***"
-	@echo ""
+	if test -d developer_man; then \
+		cd developer_man; \
+	        for file in *.html; do \
+	 	        cp $$file /tmp/$$file; \
+			cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
+			rm -f /tmp/$$file; \
+	        done; \
+	fi
+	@if test -d developer_man; then \
+		echo ""; \
+		echo "***"; \
+		echo "*** Developer's Manual created in developers_manual/developers_manual.html"; \
+		echo "***"; \
+		echo ""; \
+	fi
 
 user_guide: user_guide.pdf
-	 rm -rf user_guide/
-	 latex2html \
+	 - rm -rf user_guide/
+	 - latex2html \
                 -t "User's Guide for Quantum-ESPRESSO" \
                 -html_version 3.2,math \
                 -toc_depth 5 -split 5 -toc_stars -show_section_numbers \
                 -local_icons -image_type png \
                 user_guide.tex
-	cd user_guide; \
-        for file in *.html; do \
-                cp $$file /tmp/$$file; \
-                cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
-                rm -f /tmp/$$file; \
-        done
-	@echo ""
-	@echo "***"
-	@echo "*** User's Guide created in user_guide/user_guide.html"
-	@echo "***"
-	@echo ""
+	if test -d user_guide; then \
+		cd user_guide; \
+	        for file in *.html; do \
+	                cp $$file /tmp/$$file; \
+	                cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
+	                rm -f /tmp/$$file; \
+	        done; \
+	fi
+	@if test -d user_guide; then \
+		echo ""; \
+		echo "***"; \
+		echo "*** User's Guide created in user_guide/user_guide.html"; \
+		echo "***"; \
+		echo ""; \
+	fi
 
 brillouin_zones: brillouin_zones.pdf

Doc/release-notes

@@ -1,13 +1,10 @@
 New in version 6.4:
-  * Experimental and specific for gamma_only case: specifing nscdm the SCDM localization is performed 
-    only for iterations multiples of nscdm, in the intermediate iterations the  localized orbitals are 
-    derived with parallel transport from the last SCDM localization.  
-  * Added experimental version of SCDM localization with many K_POINTS. The calculation using SCDM 
-    is set as in the gamma-only case just specifing localization_thr to any value greater than 0 in 
-    the system namelist. 
-  * It is now possible to limit the number of xml step elements printed out for relaxation or 
-    molecular dynamics simulation setting  the envinroment variable MAX_XML_STEPS, useful in case
-    of very long trajectories to avoid issues due to too large file size.  
+  * Experimental version of SCDM localization with k-points, activated like for
+    k=0 by specifying in &system namelist a value > 0 for "localization_thr".
+  * It is now possible to limit the number of xml step elements printed out
+    for relaxation or molecular dynamics simulation, by setting the environment
+    variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid 
+    issues due to too large file size.  
   * EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
   * New code hp.x to compute Hubbard parameters using density-functional
     perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni, 
@@ -19,7 +16,7 @@ New in version 6.4:
     and M. Cococcioni, in preparation)
   * XDM now works also for USPP and norm-conserving PP
 
-Problems fixed in development version (+ = in qe-6.3-backports as well) :
+Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
   + index not correctly initialized in LSDA phonon with core corrections 
   + GTH pseudopotentials in analytical form wrongly computed in some cases
   + projwfc.x not working with new xml format in noncolinear/spinorbit case 
@@ -40,7 +37,7 @@ Problems fixed in development version (+ = in qe-6.3-backports as well) :
     pseudopotentials was not working.
   + bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs
 
-Incompatible changes in development version:
+Incompatible changes in version 6.4 version:
   * Charge density in the LSDA case is stored as (up+down, up-down) and no longer 
     as (up,down). Output data format is unchanged to (up+down, up-down)
   * Non-symmorphic operations are always allowed and the FFT grid is made
@@ -56,7 +53,7 @@ Incompatible changes in development version:
     variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read 
     from the XML file produced by pw.x. The variable real_space_debug was removed.
 
-Known problems in development version:
+Known problems in version 6.4:
   * Frequent "dexx is negative" errors with hybrid functionals
 
 New in 6.3 version:

EPW/Makefile

@@ -21,7 +21,6 @@ release:
 	rm -rf examples/*/epw/out/* examples/*/epw/tmp/* \
 	 examples/*/phonons/out/* examples/*/phonons/tmp/* \
 	 examples/*/phonons/save/* ; \
-	rm -rf .svn */.svn */*/*.svn */*/*/*.svn */*/*/*/*.svn 
 	cd .. ; tar cfz EPW/EPW-release.tgz EPW-release ; \
 	rm -rf EPW-release ; cd EPW
 

FFTXlib/Makefile

@@ -49,12 +49,4 @@ TEST0:  test0.o libqefft.a
 clean :
 	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L 
 
-# .PHONY forces execution of a rule irrespective of the presence of an
-# updated file with the same name of the rule. In this way, the script 
-# that generates version.f90 always runs, updating the version if you 
-# execute "svn update". The update_version script takes care of not
-# changing the file if the svn version did not change
-
-.PHONY: all clean
-
 include make.depend

GUI/Makefile

@@ -3,8 +3,13 @@ sinclude ../make.inc
 # do nothing by default !!!
 default:
 
+clean:
+	- if test -d PWgui ; then ( cd PWgui; $(MAKE) clean ) ; fi
+	- if test -d QE-modes ; then ( cd QE-modes; $(MAKE) clean ) ; fi
+
 veryclean:
 	- if test -d Guib ; then ( cd Guib; $(MAKE) veryclean ) ; fi
 	- if test -d PWgui ; then ( cd PWgui; $(MAKE) distclean ) ; fi
 	- if test -d QE-modes ; then ( cd QE-modes; $(MAKE) veryclean ) ; fi
 
+distclean: veryclean

GUI/PWgui/INSTALL

@@ -12,7 +12,7 @@ The PWgui package comes in two flavors:
 
    (ii) SOURCE PACKAGE
 
-N.B.: for the usage of SVN version of PWgui see file INSTALL.svn
+N.B.: for the usage of repository version of PWgui see file INSTALL.repository
 
 ________________________________________________________________________
 

GUI/PWgui/INSTALL.repository

@@ -0,0 +1,25 @@
+
+ ==============================================================================
+        * * * INSTALLATION instructions for PWgui as obtained * * *
+        * * *              from the QE repository             * * *
+ ==============================================================================
+
+This INSTALL.repository file is located in GUI/PWgui/ directory. To
+make the PWgui functional do the following:
+
+Either:
+  * from the QE root directory call:  make gui
+Or:                                      
+  * or from the this directory (i.e. GUI/PWgui) call:  make init
+
+  * to run the PWgui program, type from this directory: ./pwgui
+
+BEWARE: 
+
+To run the "pwgui" you will need the required Tcl-related software.
+See the INSTALL file, for the software-requirements of the PWgui
+source-package.
+
+
+--
+Anton Kokalj ([email protected]), Fri Mar 01 2019

GUI/PWgui/Makefile

@@ -68,6 +68,7 @@ clean:
 	-rm -f *~ */*~ */*/*~
 	-rm -f *.tgz 
 	-rm -f *.tar
+	-cd doc/pwdocs; $(MAKE) clean
 
 veryclean: 
 	$(MAKE) clean
@@ -79,7 +80,7 @@ distclean: veryclean
 	-cd lib/; rm -f *
 	cd $(PWGUI_VFS); $(MAKE) distclean	
 
-svninit:
+init:
 	-cd doc/pwdocs; $(MAKE)
 	-if test ! -d lib; then mkdir lib; fi
 	-cd lib/; rm -f Guib-*;

GUI/PWgui/VERSION

@@ -1 +1 @@
-svn
+6.4

GUI/PWgui/doc/pwdocs/Makefile

@@ -19,7 +19,7 @@ all: input_html make_user_guide
 
 
 links:
-	( cd $(TOPDIR); $(MAKE) doc )
+	- ( cd $(TOPDIR); $(MAKE) doc )
 	for file in $(LINK_FILES); do \
 		if test ! -f $$file; then ln -sf $(QE_DOC_DIR)/$$file . ; fi; \
 	done
@@ -44,19 +44,15 @@ make_user_guide: links
 	rm -rf user_guide/
 	cp -a $(QE_DOC_DIR)/user_guide .
 	cd user_guide/; \
-	for file in *.png; do \
-		convert $$file $${file%.png}.gif; \
-		rm -f $$file; \
-	done; \
 	for file in *.html; do \
 		cp $$file /tmp/$$file; \
-		cat /tmp/$$file | sed 's/\.png/\.gif/g' - | sed 's/ / /g' - > $$file; \
+		cat /tmp/$$file | sed 's/ / /g' - > $$file; \
 		rm -f /tmp/$$file; \
 	done
 
 
 clean: clean_links
-	-rm -f INPUT_*.html *~
+	-rm -f INPUT_*.html INPUT_*.txt *~
 	-rm -f *.tex *.aux *.log *.out *.toc *.gif *.pdf *.png
 	-rm -rf user_guide/