Merge branch 'release_candidate' into 'master'

Release candidate See merge request QEF/q-e!358
QEF · Feb 28, 2019 · 335abfa · 335abfa
2 parents 3e92063 + f5e5921
commit 335abfa
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diff --git a/.ci/cineca.yml b/.ci/cineca.yml
@@ -1,3 +1,36 @@
+# UtilXlib UnitTesting 
+build:cudampiomp:
+  tags: [galileo]
+  script:
+    - module load profile/advanced pgi/17.10 cuda/8.0.61
+    - ./configure --enable-openmp
+    - cd UtilXlib/tests
+    - bash compile_and_run_tests.sh -smcn
+
+build:intelmpiomp:
+  tags: [galileo]
+  script:
+    - module load profile/advanced intel intelmpi
+    - ./configure --enable-openmp
+    - cd UtilXlib/tests
+    - bash compile_and_run_tests.sh -sm
+
+build:cudampi:
+  tags: [galileo]
+  script:
+    - module load profile/advanced pgi/17.10 cuda/8.0.61
+    - ./configure
+    - cd UtilXlib/tests
+    - bash compile_and_run_tests.sh -smcn
+
+build:intelmpi:
+  tags: [galileo]
+  script:
+    - module load profile/advanced intel intelmpi
+    - ./configure
+    - cd UtilXlib/tests
+    - bash compile_and_run_tests.sh -sm
+
 build:pw:
   image: ubuntu:latest
   script:
@@ -28,18 +61,6 @@ build:cp:
   #  - make run-tests-cp-serial
   #  - rm -r /tmp/save
 
-#build:centos:
-#  image: centos:latest
-#  script:
-#    - yum -y groupinstall "Development Tools" 
-#    - yum -y install wget which python27
-#    - ./configure
-#    - make all
-#    - export OMP_NUM_THREADS=1
-#    - cd test-suite
-#    - mkdir /tmp/save
-#    - make run-tests-serial
-#    - rm -r /tmp/save
 
 
 #### BUILDS ON GALILEO ####
@@ -48,7 +69,7 @@ build:intel:
   tags: [galileo]
   script:
     - module purge
-    - module load intel/pe-xe-2017--binary intelmpi/2017--binary mkl/2017--binary
+    - module load intel/pe-xe-2018--binary intelmpi/2018--binary mkl/2018--binary
     - module list
     - ./configure --enable-openmp
     - make pw cp
@@ -96,3 +117,4 @@ build:cudafortran:
     #- make run-tests-pw-serial
     #- make run-tests-cp-serial
     #- rm -r /tmp/save
+
diff --git a/CPV/Doc/INPUT_CP.def b/CPV/Doc/INPUT_CP.def
@@ -295,7 +295,8 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
 	var memory -type CHARACTER { 
 	    default { 'default' }
 	    info {
-               '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

diff --git a/CPV/Doc/user_guide.pdf b/CPV/Doc/user_guide.pdf
diff --git a/CPV/examples/Restart_example/README b/CPV/examples/Restart_example/README
@@ -1,3 +1,7 @@
 This example shows how to use cp.x together with pw.x 
 to perform an electronic minimization at Gamma for SiO2.
-Note that "prefix" for pw.x = "prefix"_"ndr" or "prefix_ndw" for cp.x
+Note that
+- it works only for Gamma point, of course
+- it is no longer needed to set "wf_collect" to .t.
+- the number of bands should be the same for CP and PW
+- "prefix" for pw.x = "prefix"_"ndr" or "prefix_ndw" for cp.x
diff --git a/CPV/examples/Restart_example/run_example b/CPV/examples/Restart_example/run_example
@@ -145,7 +145,6 @@ cat >  sio2.pw.restart.in << EOF
     prefix = 'cp_91'
     pseudo_dir='$PSEUDO_DIR/',
     outdir='$TMP_DIR/',
-    wf_collect = .true.
  /
  &system
     ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,

diff --git a/CPV/examples/example01/run_example b/CPV/examples/example01/run_example
@@ -109,7 +109,7 @@ cat >  sio2.cp.start.in << EOF
 ATOMIC_SPECIES
    O  16.00 O.pz-rrkjus.UPF
   Si  28.00 Si.pz-vbc.UPF
-ATOMIC_POSITIONS
+ATOMIC_POSITIONS bohr
  O  3.18829368  14.83237039   1.22882961
  O  7.83231469   6.78704039   1.22882961
  O  2.07443467   5.99537992   4.73758250
@@ -163,7 +163,7 @@ cat > sio2.cp.restart.in << EOF
 ATOMIC_SPECIES
    O  16.00 O.pz-rrkjus.UPF
   Si  28.00 Si.pz-vbc.UPF
-ATOMIC_POSITIONS
+ATOMIC_POSITIONS bohr
  O  3.18829368  14.83237039   1.22882961
  O  7.83231469   6.78704039   1.22882961
  O  2.07443467   5.99537992   4.73758250
@@ -222,7 +222,7 @@ cat > sio2.vc-cp.in << EOF
 ATOMIC_SPECIES
    O  16.00 O.pz-rrkjus.UPF
   Si  28.00 Si.pz-vbc.UPF
-ATOMIC_POSITIONS
+ATOMIC_POSITIONS bohr
  O  3.18829368  14.83237039   1.22882961
  O  7.83231469   6.78704039   1.22882961
  O  2.07443467   5.99537992   4.73758250
@@ -281,7 +281,7 @@ cat > sio2.vc-cp.restart.in << EOF
 ATOMIC_SPECIES
    O  16.00 O.pz-rrkjus.UPF
   Si  28.00 Si.pz-vbc.UPF
-ATOMIC_POSITIONS
+ATOMIC_POSITIONS bohr
  O  3.18829368  14.83237039   1.22882961
  O  7.83231469   6.78704039   1.22882961
  O  2.07443467   5.99537992   4.73758250