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authoryuri <yuri@FreeBSD.org>2018-07-19 18:18:07 +0800
committeryuri <yuri@FreeBSD.org>2018-07-19 18:18:07 +0800
commit7fdece12e3cb9d6d4404e00220a6a3e1a620f412 (patch)
tree5a7cb3d3284893607c2976a6a7f04d222b41503a /science
parent3c03cf40074571b9ea71ad1c534bc7edec5d32cd (diff)
downloadfreebsd-ports-gnome-7fdece12e3cb9d6d4404e00220a6a3e1a620f412.tar.gz
freebsd-ports-gnome-7fdece12e3cb9d6d4404e00220a6a3e1a620f412.tar.zst
freebsd-ports-gnome-7fdece12e3cb9d6d4404e00220a6a3e1a620f412.zip
science/quantum-espresso: Add pseudo potential files because they are used in all calculations
Port changes: * Download and install all pseudo potential files that are mentioned in any examples * Remove ALL_TARGET - it had a default value * Merge post-patch target into post-extract target * Add the run-examples target * Add DIST_SUBDIR because there are many distfiles
Diffstat (limited to 'science')
-rw-r--r--science/quantum-espresso/Makefile41
-rw-r--r--science/quantum-espresso/distinfo108
-rw-r--r--science/quantum-espresso/files/patch-Makefile23
-rw-r--r--science/quantum-espresso/files/patch-environment__variables38
-rw-r--r--science/quantum-espresso/pkg-plist82
5 files changed, 273 insertions, 19 deletions
diff --git a/science/quantum-espresso/Makefile b/science/quantum-espresso/Makefile
index af29db8fc528..b666a4a51095 100644
--- a/science/quantum-espresso/Makefile
+++ b/science/quantum-espresso/Makefile
@@ -3,7 +3,11 @@
PORTNAME= quantum-espresso
DISTVERSIONPREFIX= qe-
DISTVERSION= 6.3
+PORTREVISION= 1
CATEGORIES= science
+MASTER_SITES= http://www.quantum-espresso.org/wp-content/uploads/upf_files/:pp
+DIST_SUBDIR= ${PORTNAME}
+EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Package for research in electronic structure, simulation, optimization
@@ -23,7 +27,6 @@ GNU_CONFIGURE= yes
USE_GITHUB= yes
GH_ACCOUNT= QEF
GH_PROJECT= q-e
-ALL_TARGET= all
MAKE_ARGS= TOPDIR=${WRKSRC}
BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT}
@@ -32,10 +35,23 @@ LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm
MAKE_JOBS_UNSAFE= yes # https://github.com/QEF/q-e/issues/9
+# pseudo potentials used in calculations
+PSEUDO_LIST= Al.pbe-n-rrkjus_psl.0.1.UPF Al.pbe-n-van.UPF Al.pbe-rrkj.UPF Al.pz-vbc.UPF As.pz-bhs.UPF Au.rel-pz-kjpaw.UPF \
+ B.pbe-n-kjpaw_psl.0.1.UPF B.pbe-n-kjpaw_psl.0.1.upf B.pz-vbc.UPF C.pbe-hgh.UPF C.pbe-n-rrkjus_psl.0.1.UPF C.pbe-rrkjus.UPF \
+ C.pz-kjpaw.UPF C.pz-rrkjus.UPF C.pz-van_ak.UPF C.pz-vbc.UPF C.tpss-mt.UPF Co.pbe-nd-rrkjus.UPF Cu.pbe-kjpaw.UPF \
+ Cu.pz-d-rrkjus.UPF Fe.pz-nd-rrkjus.UPF Fe.rel-pbe-kjpaw.UPF Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF H.blyp-vbc.UPF H.pbe-kjpaw.UPF \
+ H.pbe-rrkjus.UPF H.pbe-van_ak.UPF H.pz-kjpaw.UPF H.pz-vbc.UPF H.tpss-mt.UPF Mg.pbe-n-kjpaw_psl.0.3.0.upf \
+ Mg.pz-n-vbc.UPF N.blyp-mt.UPF N.pbe-kjpaw.UPF N.pbe-n-kjpaw_psl.0.1.UPF N.pz-vbc.UPF Ni.pbe-nd-rrkjus.UPF Ni.pz-nd-rrkjus.UPF \
+ O.blyp-mt.UPF O.pbe-hgh.UPF O.pbe-kjpaw.UPF O.pbe-rrkjus.UPF O.pbe-van_ak.UPF O.pz-rrkjus.UPF O.pz-van_ak.UPF \
+ Pb.pz-d-van.UPF Pt.rel-pz-n-rrkjus.UPF Si.pbe-rrkj.UPF \
+ Si.pz-vbc.UPF Ti.pz-sp-van_ak.UPF Zn.pbe-d-hgh.UPF
+
+.for pp in ${PSEUDO_LIST}
+DISTFILES+= ${pp}:pp
+.endfor
+
post-extract:
@${RM} ${WRKSRC}/archive/lapack-3.6.1.tgz
-
-post-patch:
@cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude
pre-build:
@@ -45,14 +61,15 @@ pre-build:
s|LAPACK_LIBS *=.*|LAPACK_LIBS=-L${LOCALBASE}/lib -llapack -lblas|' \
${WRKSRC}/make.inc
-do-install:
- cd ${WRKSRC}/bin && \
- for e in `ls`; do \
- if [ $$e = "cell2ibrav.x" -o $$e = "iotk" ]; then \
- ${INSTALL_SCRIPT} $$e ${STAGEDIR}${PREFIX}/bin; \
- else \
- ${INSTALL_PROGRAM} $$e ${STAGEDIR}${PREFIX}/bin; \
- fi; \
- done;
+post-install:
+ cd ${WRKSRC} && ${COPYTREE_SHARE} pseudo ${STAGEDIR}${DATADIR}
+.for pp in ${PSEUDO_LIST}
+ ${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/${pp} ${STAGEDIR}${DATADIR}/pseudo
+.endfor
+
+run-examples: build
+.for c in PP PW PWCOND PHonon
+ @cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} ./run_all_examples
+.endfor
.include <bsd.port.mk>
diff --git a/science/quantum-espresso/distinfo b/science/quantum-espresso/distinfo
index ecacd1ca2c05..4357b0a27205 100644
--- a/science/quantum-espresso/distinfo
+++ b/science/quantum-espresso/distinfo
@@ -1,3 +1,105 @@
-TIMESTAMP = 1531687710
-SHA256 (QEF-q-e-qe-6.3_GH0.tar.gz) = 4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c
-SIZE (QEF-q-e-qe-6.3_GH0.tar.gz) = 86418701
+TIMESTAMP = 1531987435
+SHA256 (quantum-espresso/Al.pbe-n-rrkjus_psl.0.1.UPF) = e6383326bb555b9e600482da0521010c2c5b43baa0e936bbaf4f18ac6e1ecd4b
+SIZE (quantum-espresso/Al.pbe-n-rrkjus_psl.0.1.UPF) = 655831
+SHA256 (quantum-espresso/Al.pbe-n-van.UPF) = d821dcac092e3293c6073b97f86ccd88aabf15fef2805dc653d21861ce6d46d6
+SIZE (quantum-espresso/Al.pbe-n-van.UPF) = 225680
+SHA256 (quantum-espresso/Al.pbe-rrkj.UPF) = b88c359956a76fb0a31a52fcfecc2e69e3e48eab6be8b1fb7bd6adb75ebdf88a
+SIZE (quantum-espresso/Al.pbe-rrkj.UPF) = 187109
+SHA256 (quantum-espresso/Al.pz-vbc.UPF) = abdcda76be0d4b84660c341d65ef7f81e86120c55f204773f43716eaf7dd0597
+SIZE (quantum-espresso/Al.pz-vbc.UPF) = 30965
+SHA256 (quantum-espresso/As.pz-bhs.UPF) = 48eb18ad4cb120cd713bb8eb233032635adb533a9d62d1e004e996dcc5db4b6f
+SIZE (quantum-espresso/As.pz-bhs.UPF) = 90409
+SHA256 (quantum-espresso/Au.rel-pz-kjpaw.UPF) = 9970368fc49faf0493af581305c0a9c6f8f71b79be7220b91f82a5f2e42ff9c2
+SIZE (quantum-espresso/Au.rel-pz-kjpaw.UPF) = 4707624
+SHA256 (quantum-espresso/B.pbe-n-kjpaw_psl.0.1.UPF) = 3ad4ee7da5af01a9decf6a85e18dffd8377dbd151ebdefad50c28d04b56dd944
+SIZE (quantum-espresso/B.pbe-n-kjpaw_psl.0.1.UPF) = 867120
+SHA256 (quantum-espresso/B.pbe-n-kjpaw_psl.0.1.upf) = 696141a0089f9b1d9d917482b63b7f014ef7c1427751ce88b623892cd61621ac
+SIZE (quantum-espresso/B.pbe-n-kjpaw_psl.0.1.upf) = 892688
+SHA256 (quantum-espresso/B.pz-vbc.UPF) = 95779e35b3c8cad756d1732717e8686b69423f386e11746a95885a4c019611e5
+SIZE (quantum-espresso/B.pz-vbc.UPF) = 25094
+SHA256 (quantum-espresso/C.pbe-hgh.UPF) = 246a1ca7a1a28c3b5cc2fdac6aa56f253f6b6e8355754b56b3866ea34117597e
+SIZE (quantum-espresso/C.pbe-hgh.UPF) = 181501
+SHA256 (quantum-espresso/C.pbe-n-rrkjus_psl.0.1.UPF) = a453701a6e8848b8c251f2b4e37ee417464167ac3ef7083a87289a5f20d0be73
+SIZE (quantum-espresso/C.pbe-n-rrkjus_psl.0.1.UPF) = 620210
+SHA256 (quantum-espresso/C.pbe-rrkjus.UPF) = 0c08db0ee4144376d1a39e7115c06f2d03a7e582c61b51d040fb24e5afae55c8
+SIZE (quantum-espresso/C.pbe-rrkjus.UPF) = 264543
+SHA256 (quantum-espresso/C.pz-kjpaw.UPF) = 8fae2ccf3cd200aa705e38a94212c9c1938e8da5e20805e08aec58799e6b4780
+SIZE (quantum-espresso/C.pz-kjpaw.UPF) = 877516
+SHA256 (quantum-espresso/C.pz-rrkjus.UPF) = be79776ff404a150fd6c460442a87e3271abd76b46710a58dc694398fc9812f6
+SIZE (quantum-espresso/C.pz-rrkjus.UPF) = 598852
+SHA256 (quantum-espresso/C.pz-van_ak.UPF) = 797732b26f20ca440b0220058208ca11772a75838204c62b57fcea810f4be623
+SIZE (quantum-espresso/C.pz-van_ak.UPF) = 314687
+SHA256 (quantum-espresso/C.pz-vbc.UPF) = 7992e464b74b9bde22ff54aa9fe545d19d36f3166a8ed66feee1ecfd2f168370
+SIZE (quantum-espresso/C.pz-vbc.UPF) = 41521
+SHA256 (quantum-espresso/C.tpss-mt.UPF) = 3ceb9276066a1423c63c94404bc486dce0d19a1cbc092ea66b712ab5a35fb874
+SIZE (quantum-espresso/C.tpss-mt.UPF) = 291881
+SHA256 (quantum-espresso/Co.pbe-nd-rrkjus.UPF) = 9c1aec72bcfaab05020c0f86658cf15c96caa4331ae0e2a8ef0b311c88e31c98
+SIZE (quantum-espresso/Co.pbe-nd-rrkjus.UPF) = 699493
+SHA256 (quantum-espresso/Cu.pbe-kjpaw.UPF) = 2afebda580edbf8844a74b866b1353ab6e3ddf43d5ea951d5b568c63add76701
+SIZE (quantum-espresso/Cu.pbe-kjpaw.UPF) = 1789238
+SHA256 (quantum-espresso/Cu.pz-d-rrkjus.UPF) = 090aa9e20ba370f44274426c1fe495651008b2eb35ea372723698aa817eedf32
+SIZE (quantum-espresso/Cu.pz-d-rrkjus.UPF) = 286294
+SHA256 (quantum-espresso/Fe.pz-nd-rrkjus.UPF) = 1c853de78ae2f043a2ba8f662df8fd525643ae6220d6572eafdee3897fa0af15
+SIZE (quantum-espresso/Fe.pz-nd-rrkjus.UPF) = 694181
+SHA256 (quantum-espresso/Fe.rel-pbe-kjpaw.UPF) = 870765ad0e4cd3d66e122501c6ad2c4eca4c2e5254abcb5bcc9dc8a6f3fd9377
+SIZE (quantum-espresso/Fe.rel-pbe-kjpaw.UPF) = 4384522
+SHA256 (quantum-espresso/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF) = eb23ef3571007688825da89ce5537027ba8d0964c0f7843b3e750acaaa9a6927
+SIZE (quantum-espresso/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF) = 3544728
+SHA256 (quantum-espresso/H.blyp-vbc.UPF) = 47d849794a8994de9b8440647c7e6e71f84381629ad52faccd3faacd7067f395
+SIZE (quantum-espresso/H.blyp-vbc.UPF) = 27148
+SHA256 (quantum-espresso/H.pbe-kjpaw.UPF) = 3dff2b910b26915af44a0849cb7527c9c6e4bc527edcc4050c6ab4056bb01b66
+SIZE (quantum-espresso/H.pbe-kjpaw.UPF) = 358416
+SHA256 (quantum-espresso/H.pbe-rrkjus.UPF) = b64f0a8e779bd6db8b410f8c5da54fa34937c29900fce85e55ac5f65934002c0
+SIZE (quantum-espresso/H.pbe-rrkjus.UPF) = 222807
+SHA256 (quantum-espresso/H.pbe-van_ak.UPF) = 82f0ee7fdde3d7c04e4f8572d875e5dbec1055c98f94af775222b2e7ac9bcf67
+SIZE (quantum-espresso/H.pbe-van_ak.UPF) = 92007
+SHA256 (quantum-espresso/H.pz-kjpaw.UPF) = 2acba6a4555a8cc0f40969a2bebcd08a99a57678a5e418f2fa206dd92de957cd
+SIZE (quantum-espresso/H.pz-kjpaw.UPF) = 380854
+SHA256 (quantum-espresso/H.pz-vbc.UPF) = 276df5e2b539794b523556fff68844b6fbc8c77af6ca692d963d405b968e551c
+SIZE (quantum-espresso/H.pz-vbc.UPF) = 15463
+SHA256 (quantum-espresso/H.tpss-mt.UPF) = dd98b6300b741e2a7946b7df89a3383ae56e53916da17b3b3555b6214d04627f
+SIZE (quantum-espresso/H.tpss-mt.UPF) = 133993
+SHA256 (quantum-espresso/Mg.pbe-n-kjpaw_psl.0.3.0.upf) = be0c1a2c5fc4d2e2abc9feadf6583f7ba66237eed65809519f82a9d09b902100
+SIZE (quantum-espresso/Mg.pbe-n-kjpaw_psl.0.3.0.upf) = 1006127
+SHA256 (quantum-espresso/Mg.pz-n-vbc.UPF) = b10ffa003378a6ba74f08ea67e8c5b8ee59f95d8e0b91137ebc0ccb23def184c
+SIZE (quantum-espresso/Mg.pz-n-vbc.UPF) = 34577
+SHA256 (quantum-espresso/N.blyp-mt.UPF) = b0b28b04fe5356f529b9076d0083045661b30a0584293dc4c53315b2e97f812d
+SIZE (quantum-espresso/N.blyp-mt.UPF) = 43125
+SHA256 (quantum-espresso/N.pbe-kjpaw.UPF) = 3f54d6986e00d7e7beaa44febc1411f053489aaf99fa6bb3ead79eeb8771ed42
+SIZE (quantum-espresso/N.pbe-kjpaw.UPF) = 887375
+SHA256 (quantum-espresso/N.pbe-n-kjpaw_psl.0.1.UPF) = f44c02a58889cd9274629d587ff8d6bde57d6b66dd387de90491d689719b6ec9
+SIZE (quantum-espresso/N.pbe-n-kjpaw_psl.0.1.UPF) = 887808
+SHA256 (quantum-espresso/N.pz-vbc.UPF) = 4d8ee0f80e3413021ba1129e995434ff71735377875d9a410727f830558b65cc
+SIZE (quantum-espresso/N.pz-vbc.UPF) = 25650
+SHA256 (quantum-espresso/Ni.pbe-nd-rrkjus.UPF) = 3c198bef978b089624773f8a1b1c37e2bb5207976cd8e10ef8e5a1d8cf95ed9c
+SIZE (quantum-espresso/Ni.pbe-nd-rrkjus.UPF) = 874562
+SHA256 (quantum-espresso/Ni.pz-nd-rrkjus.UPF) = 8f936821f85af91de05a161963557d2a0161cdbc0d10ac7aa5e4a6ac4d8e2482
+SIZE (quantum-espresso/Ni.pz-nd-rrkjus.UPF) = 875828
+SHA256 (quantum-espresso/O.blyp-mt.UPF) = 2b80306dd0a9da4a6bcb3634071e7a534003aac7c9853b758f5dc005cd4ba9f6
+SIZE (quantum-espresso/O.blyp-mt.UPF) = 43682
+SHA256 (quantum-espresso/O.pbe-hgh.UPF) = c807b76d586e820107ee96f968c3c096c14c5b6b41bbbda867d25675658ea0bd
+SIZE (quantum-espresso/O.pbe-hgh.UPF) = 185081
+SHA256 (quantum-espresso/O.pbe-kjpaw.UPF) = 2b6ba2a535fad72e0dd8046da3f14876a13829f33e398447fc366012bd7b8999
+SIZE (quantum-espresso/O.pbe-kjpaw.UPF) = 896088
+SHA256 (quantum-espresso/O.pbe-rrkjus.UPF) = eb99ed77e1be5beba915844dce6ee9ebd0367f3c576481c0629daefc7b7fe3ce
+SIZE (quantum-espresso/O.pbe-rrkjus.UPF) = 535524
+SHA256 (quantum-espresso/O.pbe-van_ak.UPF) = a8a0f32d7de4c5ffa8bff05668686efa65146dd4ed35491a26438cd0cd7a483d
+SIZE (quantum-espresso/O.pbe-van_ak.UPF) = 320932
+SHA256 (quantum-espresso/O.pz-rrkjus.UPF) = 03a207c38004c24700cefbf94095712773fe6637fa09e8b5e8098a185be652a0
+SIZE (quantum-espresso/O.pz-rrkjus.UPF) = 535553
+SHA256 (quantum-espresso/O.pz-van_ak.UPF) = 4a11db792495911243ab383c0a87929c6868b48d5f5c6c0998e64e0cc66f2f07
+SIZE (quantum-espresso/O.pz-van_ak.UPF) = 320910
+SHA256 (quantum-espresso/Pb.pz-d-van.UPF) = c109fbcdf9bb3c0b672a1c220736828264ac146608e0e03006a7a963be5fbe5b
+SIZE (quantum-espresso/Pb.pz-d-van.UPF) = 690089
+SHA256 (quantum-espresso/Pt.rel-pz-n-rrkjus.UPF) = 4a9f6db9f7db4637c02f3f70be4232da2510dcbd2bf4937730480ad588419db9
+SIZE (quantum-espresso/Pt.rel-pz-n-rrkjus.UPF) = 1004057
+SHA256 (quantum-espresso/Si.pbe-rrkj.UPF) = dd02f43ca9960121b0dbebe327c662a0e3ee2d132884367d864fec874418df78
+SIZE (quantum-espresso/Si.pbe-rrkj.UPF) = 169137
+SHA256 (quantum-espresso/Si.pz-vbc.UPF) = da7386b1345863effd34d47c07894a620d12e87069a009b5eaa2a88da7ea8105
+SIZE (quantum-espresso/Si.pz-vbc.UPF) = 74554
+SHA256 (quantum-espresso/Ti.pz-sp-van_ak.UPF) = 24c96f1e6cff9632a2fd40bb4b87e8a916356cde4c665c90f4a005d192813c2a
+SIZE (quantum-espresso/Ti.pz-sp-van_ak.UPF) = 659900
+SHA256 (quantum-espresso/Zn.pbe-d-hgh.UPF) = 31c9337a5cf74640021731eecad07f8b6205046ddb8cd1a6a54979fc89a3c7ad
+SIZE (quantum-espresso/Zn.pbe-d-hgh.UPF) = 376033
+SHA256 (quantum-espresso/QEF-q-e-qe-6.3_GH0.tar.gz) = 4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c
+SIZE (quantum-espresso/QEF-q-e-qe-6.3_GH0.tar.gz) = 86418701
diff --git a/science/quantum-espresso/files/patch-Makefile b/science/quantum-espresso/files/patch-Makefile
new file mode 100644
index 000000000000..f2c2f53b3d84
--- /dev/null
+++ b/science/quantum-espresso/files/patch-Makefile
@@ -0,0 +1,23 @@
+--- Makefile.orig 2018-07-19 01:55:24 UTC
++++ Makefile
+@@ -264,11 +264,11 @@ links : bindir
+ #########################################################
+
+ install :
+- @if test -d bin ; then mkdir -p $(PREFIX)/bin ; \
++ @if test -d bin ; then mkdir -p $(DESTDIR)$(PREFIX)/bin ; \
+ for x in `find * ! -path "test-suite/*" -name *.x -type f` ; do \
+- cp $$x $(PREFIX)/bin/ ; done ; \
++ cp $$x $(DESTDIR)$(PREFIX)/bin/ ; done ; \
+ fi
+- @echo 'Quantum ESPRESSO binaries installed in $(PREFIX)/bin'
++ @echo 'Quantum ESPRESSO binaries installed in $(DESTDIR)$(PREFIX)/bin'
+
+ #########################################################
+ # Run test-suite for numerical regression testing
+@@ -376,3 +376,5 @@ doc_clean :
+ depend: libiotk
+ @echo 'Checking dependencies...'
+ - ( if test -x install/makedeps.sh ; then install/makedeps.sh ; fi)
++
++.PHONY: install
diff --git a/science/quantum-espresso/files/patch-environment__variables b/science/quantum-espresso/files/patch-environment__variables
new file mode 100644
index 000000000000..ef6a6e1fac27
--- /dev/null
+++ b/science/quantum-espresso/files/patch-environment__variables
@@ -0,0 +1,38 @@
+--- environment_variables.orig 2018-07-04 09:14:20 UTC
++++ environment_variables
+@@ -17,11 +17,14 @@ export LC_ALL
+
+ # The following should be good for most cases
+
+-PREFIX=`cd ../../.. ; pwd`
++if [ -z "$PREFIX" ]; then
++ echo "Please set the PREFIX environment variable"
++ exit 1
++fi
+ BIN_DIR=$PREFIX/bin
+-PSEUDO_DIR=$PREFIX/pseudo
++PSEUDO_DIR=$PREFIX/share/quantum-espresso/pseudo
+ # Beware: everything in $TMP_DIR will be destroyed !
+-TMP_DIR=$PREFIX/tempdir
++TMP_DIR=/tmp
+
+ # There should be no need to change anything below this line
+
+@@ -57,7 +60,7 @@ fi
+ # parallelism, do not run on too many processors
+
+ PARA_PREFIX=" "
+-PARA_PREFIX="mpirun -np 4"
++#PARA_PREFIX="mpirun -np 4"
+ #
+ # available flags:
+ # -ni n number of images (or -nimage)
+@@ -68,7 +71,7 @@ PARA_PREFIX="mpirun -np 4"
+ # -nd n number of processors for linear algebra
+ # (or -ndiag, -northo)
+ #
+-PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
++#PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
+ #
+ # The following variables are used for image parallelization of PHonon
+ # (see example in PHonon/examples/Image_example)
diff --git a/science/quantum-espresso/pkg-plist b/science/quantum-espresso/pkg-plist
index aa7ddd786340..dd0a49ad3eea 100644
--- a/science/quantum-espresso/pkg-plist
+++ b/science/quantum-espresso/pkg-plist
@@ -3,10 +3,10 @@ bin/average.x
bin/bands.x
bin/bgw2pw.x
bin/bse_main.x
-bin/cell2ibrav.x
+bin/casino2upf.x
bin/cp.x
+bin/cpmd2upf.x
bin/cppp.x
-bin/dist.x
bin/dos.x
bin/dynmat.x
bin/epa.x
@@ -17,6 +17,9 @@ bin/fd_ef.x
bin/fd_ifc.x
bin/fermi_proj.x
bin/fermi_velocity.x
+bin/fhi2upf.x
+bin/fix_upf.x
+bin/fpmd2upf.x
bin/fqha.x
bin/fs.x
bin/generate_rVV10_kernel_table.x
@@ -27,20 +30,22 @@ bin/head.x
bin/ibrav2cell.x
bin/importexport_binary.x
bin/initial_state.x
-bin/iotk
+bin/interpolate.x
bin/iotk.x
bin/iotk_print_kinds.x
bin/kpoints.x
bin/lambda.x
bin/ld1.x
bin/manycp.x
-bin/manypw.x
bin/matdyn.x
bin/molecularnexafs.x
bin/molecularpdos.x
+bin/ncpp2upf.x
bin/neb.x
+bin/oldcp2upf.x
bin/open_grid.x
bin/path_interpolation.x
+bin/pawplot.x
bin/ph.x
bin/phcg.x
bin/plan_avg.x
@@ -62,6 +67,8 @@ bin/q2qstar.x
bin/q2r.x
bin/q2trans.x
bin/q2trans_fd.x
+bin/read_upf_tofile.x
+bin/rrkj2upf.x
bin/simple.x
bin/simple_bse.x
bin/simple_ip.x
@@ -71,8 +78,75 @@ bin/turbo_davidson.x
bin/turbo_eels.x
bin/turbo_lanczos.x
bin/turbo_spectrum.x
+bin/upf2casino.x
+bin/uspp2upf.x
+bin/vdb2upf.x
+bin/virtual.x
bin/wannier_ham.x
bin/wannier_plot.x
bin/wfck2r.x
bin/wfdd.x
bin/xspectra.x
+%%DATADIR%%/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
+%%DATADIR%%/pseudo/Al.pbe-n-van.UPF
+%%DATADIR%%/pseudo/Al.pbe-rrkj.UPF
+%%DATADIR%%/pseudo/Al.pz-vbc.UPF
+%%DATADIR%%/pseudo/As.pz-bhs.UPF
+%%DATADIR%%/pseudo/Au.pz-rrkjus_aewfc.UPF
+%%DATADIR%%/pseudo/Au.rel-pz-kjpaw.UPF
+%%DATADIR%%/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
+%%DATADIR%%/pseudo/B.pbe-n-kjpaw_psl.0.1.upf
+%%DATADIR%%/pseudo/B.pz-vbc.UPF
+%%DATADIR%%/pseudo/C.pbe-hgh.UPF
+%%DATADIR%%/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF
+%%DATADIR%%/pseudo/C.pbe-rrkjus.UPF
+%%DATADIR%%/pseudo/C.pz-kjpaw.UPF
+%%DATADIR%%/pseudo/C.pz-rrkjus.UPF
+%%DATADIR%%/pseudo/C.pz-van_ak.UPF
+%%DATADIR%%/pseudo/C.pz-vbc.UPF
+%%DATADIR%%/pseudo/C.tpss-mt.UPF
+%%DATADIR%%/pseudo/Co.pbe-nd-rrkjus.UPF
+%%DATADIR%%/pseudo/CorelUSPBE.RRKJ3.UPF
+%%DATADIR%%/pseudo/Cu.pbe-kjpaw.UPF
+%%DATADIR%%/pseudo/Cu.pz-d-rrkjus.UPF
+%%DATADIR%%/pseudo/Fe.pz-nd-rrkjus.UPF
+%%DATADIR%%/pseudo/Fe.rel-pbe-kjpaw.UPF
+%%DATADIR%%/pseudo/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
+%%DATADIR%%/pseudo/H.blyp-vbc.UPF
+%%DATADIR%%/pseudo/H.pbe-kjpaw.UPF
+%%DATADIR%%/pseudo/H.pbe-rrkjus.UPF
+%%DATADIR%%/pseudo/H.pbe-van_ak.UPF
+%%DATADIR%%/pseudo/H.pz-kjpaw.UPF
+%%DATADIR%%/pseudo/H.pz-vbc.UPF
+%%DATADIR%%/pseudo/H.tpss-mt.UPF
+%%DATADIR%%/pseudo/HUSPBE.RRKJ3
+%%DATADIR%%/pseudo/H_US.van
+%%DATADIR%%/pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.upf
+%%DATADIR%%/pseudo/Mg.pz-n-vbc.UPF
+%%DATADIR%%/pseudo/N.blyp-mt.UPF
+%%DATADIR%%/pseudo/N.pbe-kjpaw.UPF
+%%DATADIR%%/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
+%%DATADIR%%/pseudo/N.pz-vbc.UPF
+%%DATADIR%%/pseudo/Ni.pbe-nd-rrkjus.UPF
+%%DATADIR%%/pseudo/Ni.pz-nd-rrkjus.UPF
+%%DATADIR%%/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
+%%DATADIR%%/pseudo/O.blyp-mt.UPF
+%%DATADIR%%/pseudo/O.pbe-hgh.UPF
+%%DATADIR%%/pseudo/O.pbe-kjpaw.UPF
+%%DATADIR%%/pseudo/O.pbe-rrkjus.UPF
+%%DATADIR%%/pseudo/O.pbe-van_ak.UPF
+%%DATADIR%%/pseudo/O.pz-rrkjus.UPF
+%%DATADIR%%/pseudo/O.pz-van_ak.UPF
+%%DATADIR%%/pseudo/O_US.van
+%%DATADIR%%/pseudo/Pb.pz-d-van.UPF
+%%DATADIR%%/pseudo/Pt.rel-pbe-n-rrkjus.UPF
+%%DATADIR%%/pseudo/Pt.rel-pz-n-rrkjus.UPF
+%%DATADIR%%/pseudo/Rh.pbe-rrkjus_lb.UPF
+%%DATADIR%%/pseudo/Rhs.pbe-rrkjus_lb.UPF
+%%DATADIR%%/pseudo/Si.bhs
+%%DATADIR%%/pseudo/Si.pbe-rrkj.UPF
+%%DATADIR%%/pseudo/Si.pz-vbc.UPF
+%%DATADIR%%/pseudo/Si.rel-pbe-rrkj.UPF
+%%DATADIR%%/pseudo/Ti.pz-sp-van_ak.UPF
+%%DATADIR%%/pseudo/Zn.pbe-d-hgh.UPF
+%%DATADIR%%/pseudo/clean_ps