New port: science/quantum-espresso: Package for research in electronic structure, simulation, optimization

svn path=/head/; revision=474904

science/Makefile

@@ -218,6 +218,7 @@
     SUBDIR += pynn
     SUBDIR += qcl
     SUBDIR += qtresistors
+    SUBDIR += quantum-espresso
     SUBDIR += rdkit
     SUBDIR += rmf
     SUBDIR += rubygem-ai4r

science/quantum-espresso/Makefile

@@ -0,0 +1,58 @@
+# $FreeBSD$
+
+PORTNAME=	quantum-espresso
+DISTVERSIONPREFIX=	qe-
+DISTVERSION=	6.3
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Package for research in electronic structure, simulation, optimization
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/License
+
+BUILD_DEPENDS=	fox-xml>0:textproc/fox-xml \
+		bash:shells/bash
+LIB_DEPENDS=	libmpich.so:net/mpich2 \
+		libblas.so:math/blas \
+		liblapack.so:math/lapack
+
+USES=		fortran gmake python shebangfix
+SHEBANG_FILES=	configure PW/tools/cell2ibrav.py
+GNU_CONFIGURE=	yes
+USE_GITHUB=	yes
+GH_ACCOUNT=	QEF
+GH_PROJECT=	q-e
+ALL_TARGET=	all
+
+MAKE_ARGS=	TOPDIR=${WRKSRC}
+BINARY_ALIAS=	make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT}
+FFLAGS+=	-x f95-cpp-input
+LDFLAGS+=	${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm
+
+MAKE_JOBS_UNSAFE=	yes # https://github.com/QEF/q-e/issues/9
+
+post-extract:
+	@${RM} ${WRKSRC}/archive/lapack-3.6.1.tgz
+
+post-patch:
+	@cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude
+
+pre-build:
+	@${REINPLACE_CMD} -i '' -e ' \
+		s|$$(CPP) $$(CPPFLAGS)|$$(CPP) -P -traditional $$(CPPFLAGS)| ; \
+		s|LD *=.*|LD=${CC}| ; \
+		s|LAPACK_LIBS *=.*|LAPACK_LIBS=-L${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;
+
+.include <bsd.port.mk>

science/quantum-espresso/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1531687710
+SHA256 (QEF-q-e-qe-6.3_GH0.tar.gz) = 4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c
+SIZE (QEF-q-e-qe-6.3_GH0.tar.gz) = 86418701

science/quantum-espresso/files/patch-clib_stack.c

@@ -0,0 +1,12 @@
+--- clib/stack.c.orig	2018-07-18 19:43:55 UTC
++++ clib/stack.c
+@@ -11,6 +11,9 @@
+ 
+ #if !defined(__WIN32)
+ #include <sys/resource.h>
++#if defined(__FreeBSD__)
++#include <sys/types.h>
++#endif
+ 
+ void remove_stack_limit_(void) {
+  

science/quantum-espresso/files/patch-install_extlibs__makefile

@@ -0,0 +1,15 @@
+--- install/extlibs_makefile.orig	2018-07-18 09:59:27 UTC
++++ install/extlibs_makefile
+@@ -62,12 +62,6 @@ fake_lapack_external :
+ 	-rm fake_liblapack.a
+ 
+ liblapack_internal:
+-	$(call download_and_unpack,$(LAPACK_NETLIB_NAME),$(LAPACK_NETLIB_URL),LAPACK,LAPACK)
+-	if test ! -e ../LAPACK/liblapack.a && test -e make_lapack.inc; then \
+-	  (cp make_lapack.inc ../LAPACK/make.inc; \
+-	  cd ../LAPACK; $(MAKE) blaslib lapacklib); else \
+-        (echo "no configuration file found for lapack"; \
+-         echo "run configure from main QE dir"; exit); fi 
+ 
+ libiotk:
+ 	if test ! -d ../S3DE; then \

science/quantum-espresso/pkg-descr

@@ -0,0 +1,14 @@
+Quantum ESPRESSO is an integrated suite of open-source computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials.
+
+Quantum ESPRESSO has evolved into a distribution of independent and
+inter-operable codes in the spirit of an open-source project. The Quantum
+ESPRESSO distribution consists of a "historical" core set of components, and
+a set of plug-ins that perform more advanced tasks, plus a number of third-party
+packages designed to be inter-operable with the core components. Researchers
+active in the field of electronic-structure calculations are encouraged to
+participate in the project by contributing their own codes or by implementing
+their own ideas into existing codes.
+
+WWW: https://www.quantum-espresso.org/

science/quantum-espresso/pkg-plist

@@ -0,0 +1,78 @@
+bin/alpha2f.x
+bin/average.x
+bin/bands.x
+bin/bgw2pw.x
+bin/bse_main.x
+bin/cell2ibrav.x
+bin/cp.x
+bin/cppp.x
+bin/dist.x
+bin/dos.x
+bin/dynmat.x
+bin/epa.x
+bin/epsilon.x
+bin/ev.x
+bin/fd.x
+bin/fd_ef.x
+bin/fd_ifc.x
+bin/fermi_proj.x
+bin/fermi_velocity.x
+bin/fqha.x
+bin/fs.x
+bin/generate_rVV10_kernel_table.x
+bin/generate_vdW_kernel_table.x
+bin/gww.x
+bin/gww_fit.x
+bin/head.x
+bin/ibrav2cell.x
+bin/importexport_binary.x
+bin/initial_state.x
+bin/iotk
+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/neb.x
+bin/open_grid.x
+bin/path_interpolation.x
+bin/ph.x
+bin/phcg.x
+bin/plan_avg.x
+bin/plotband.x
+bin/plotproj.x
+bin/plotrho.x
+bin/pmw.x
+bin/pp.x
+bin/projwfc.x
+bin/pw.x
+bin/pw2bgw.x
+bin/pw2gw.x
+bin/pw2wannier90.x
+bin/pw4gww.x
+bin/pw_export.x
+bin/pwcond.x
+bin/pwi2xsf.x
+bin/q2qstar.x
+bin/q2r.x
+bin/q2trans.x
+bin/q2trans_fd.x
+bin/simple.x
+bin/simple_bse.x
+bin/simple_ip.x
+bin/spectra_correction.x
+bin/sumpdos.x
+bin/turbo_davidson.x
+bin/turbo_eels.x
+bin/turbo_lanczos.x
+bin/turbo_spectrum.x
+bin/wannier_ham.x
+bin/wannier_plot.x
+bin/wfck2r.x
+bin/wfdd.x
+bin/xspectra.x