Date: Thu, 19 Jul 2018 10:18:07 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r474956 - in head/science/quantum-espresso: . files Message-ID: <201807191018.w6JAI7KN032612@repo.freebsd.org>
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Author: yuri Date: Thu Jul 19 10:18:07 2018 New Revision: 474956 URL: https://svnweb.freebsd.org/changeset/ports/474956 Log: 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 Added: head/science/quantum-espresso/files/patch-Makefile (contents, props changed) head/science/quantum-espresso/files/patch-environment__variables (contents, props changed) Modified: head/science/quantum-espresso/Makefile head/science/quantum-espresso/distinfo head/science/quantum-espresso/pkg-plist Modified: head/science/quantum-espresso/Makefile ============================================================================== --- head/science/quantum-espresso/Makefile Thu Jul 19 10:14:26 2018 (r474955) +++ head/science/quantum-espresso/Makefile Thu Jul 19 10:18:07 2018 (r474956) @@ -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}/libgfortr 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> Modified: head/science/quantum-espresso/distinfo ============================================================================== --- head/science/quantum-espresso/distinfo Thu Jul 19 10:14:26 2018 (r474955) +++ head/science/quantum-espresso/distinfo Thu Jul 19 10:18:07 2018 (r474956) @@ -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 Added: head/science/quantum-espresso/files/patch-Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/files/patch-Makefile Thu Jul 19 10:18:07 2018 (r474956) @@ -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 Added: head/science/quantum-espresso/files/patch-environment__variables ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/files/patch-environment__variables Thu Jul 19 10:18:07 2018 (r474956) @@ -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) Modified: head/science/quantum-espresso/pkg-plist ============================================================================== --- head/science/quantum-espresso/pkg-plist Thu Jul 19 10:14:26 2018 (r474955) +++ head/science/quantum-espresso/pkg-plist Thu Jul 19 10:18:07 2018 (r474956) @@ -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
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