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authorYuri Victorovich <yuri@FreeBSD.org>2022-10-30 17:13:51 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-10-30 17:13:51 +0000
commit8221bc47a5687090d9b8298241f6930d752bc808 (patch)
tree89e2ebe91336df82b5ae7175069f5ade41e300e0
parent4875cc1f3daf121c63c89d12f4d8b21e72b8db17 (diff)
downloadports-8221bc47a5687090d9b8298241f6930d752bc808.tar.gz
ports-8221bc47a5687090d9b8298241f6930d752bc808.zip
science/feff10: New port: Ab initio scattering calculations of X-ray absorption fine structure
-rw-r--r--science/Makefile1
-rw-r--r--science/feff10/Makefile43
-rw-r--r--science/feff10/distinfo3
-rw-r--r--science/feff10/pkg-descr5
-rw-r--r--science/feff10/pkg-plist29
5 files changed, 81 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile
index 78747dccd980..f27b0eee9581 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -89,6 +89,7 @@
SUBDIR += fastcap
SUBDIR += fasthenry
SUBDIR += fastjet
+ SUBDIR += feff10
SUBDIR += fisicalab
SUBDIR += fleur
SUBDIR += frontistr
diff --git a/science/feff10/Makefile b/science/feff10/Makefile
new file mode 100644
index 000000000000..437d78e3f333
--- /dev/null
+++ b/science/feff10/Makefile
@@ -0,0 +1,43 @@
+PORTNAME= feff10
+DISTVERSIONPREFIX= v
+DISTVERSION= 10.0.0-16
+DISTVERSIONSUFFIX= -gaa99129
+CATEGORIES= science
+
+MAINTAINER= yuri@FreeBSD.org
+COMMENT= Ab initio scattering calculations of X-ray absorption fine structure
+WWW= https://times-software.github.io/feff10/
+
+LICENSE= FEFF10
+LICENSE_NAME= FEFF10
+LICENSE_FILE= ${WRKSRC}/../LICENSE
+LICENSE_PERMS= auto-accept dist-mirror pkg-mirror
+
+BUILD_DEPENDS= bash:shells/bash
+RUN_DEPENDS= bash:shells/bash
+
+USES= fortran gmake python:run shebangfix
+
+USE_GITHUB= yes
+GH_ACCOUNT= times-software
+
+WRKSRC_SUBDIR= src
+
+SHEBANG_GLOB= *.script
+
+FFLAGS+= -ffree-line-length-512 -fallow-argument-mismatch
+
+MAKE_ARGS= FLAGS="${FFLAGS}"
+
+BINARY_ALIAS= make=${GMAKE} ifort=${FC}
+
+do-install:
+ for f in ${WRKSRC}/../bin/Seq/*; do \
+ if readelf -V $${f} > /dev/null 2>&1; then \
+ ${INSTALL_PROGRAM} $${f} ${STAGEDIR}${PREFIX}/bin; \
+ else \
+ ${INSTALL_SCRIPT} $${f} ${STAGEDIR}${PREFIX}/bin; \
+ fi \
+ done
+
+.include <bsd.port.mk>
diff --git a/science/feff10/distinfo b/science/feff10/distinfo
new file mode 100644
index 000000000000..f483dc2392d9
--- /dev/null
+++ b/science/feff10/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1667067879
+SHA256 (times-software-feff10-v10.0.0-16-gaa99129_GH0.tar.gz) = ff9dd7d4551b83c0cba9a50431f245125aeabc2b39077d2661dbac31fd6dceb0
+SIZE (times-software-feff10-v10.0.0-16-gaa99129_GH0.tar.gz) = 50008182
diff --git a/science/feff10/pkg-descr b/science/feff10/pkg-descr
new file mode 100644
index 000000000000..7490680b5545
--- /dev/null
+++ b/science/feff10/pkg-descr
@@ -0,0 +1,5 @@
+FEFF is an automated program for ab initio multiple scattering calculations of
+X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure
+(XANES) and various other spectra for clusters of atoms. The code yields
+scattering amplitudes and phases used in many modern XAFS analysis codes, as
+well as various other properties.
diff --git a/science/feff10/pkg-plist b/science/feff10/pkg-plist
new file mode 100644
index 000000000000..6881b12ec043
--- /dev/null
+++ b/science/feff10/pkg-plist
@@ -0,0 +1,29 @@
+bin/ai2bdf.script
+bin/atomic
+bin/compton
+bin/crpa
+bin/dmdw
+bin/dym2cif.script
+bin/dym2feffinp
+bin/dynG2dym.script
+bin/eels
+bin/fchk2dym.script
+bin/ff2x
+bin/fms
+bin/fullspectrum
+bin/genfmt
+bin/ldos
+bin/mk_vasp_cmp.script
+bin/mkgtr
+bin/nwchem2dym.script
+bin/opconsat
+bin/path
+bin/pot
+bin/rdinp
+bin/rhorrp
+bin/rixs
+bin/screen
+bin/sfconv
+bin/vasp2dym.script
+bin/vasp_fd_dym.script
+bin/xsph