Date: Thu, 14 May 2020 01:05:34 +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: r535195 - in head/science: . ergo ergo/files Message-ID: <202005140105.04E15Yow064124@repo.freebsd.org>
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Author: yuri Date: Thu May 14 01:05:34 2020 New Revision: 535195 URL: https://svnweb.freebsd.org/changeset/ports/535195 Log: New port: science/ergo: Quantum chemistry program for large-scale atomic calculations Added: head/science/ergo/ head/science/ergo/Makefile (contents, props changed) head/science/ergo/distinfo (contents, props changed) head/science/ergo/files/ head/science/ergo/files/patch-source_dft_fun-tester.cc (contents, props changed) head/science/ergo/files/patch-source_ergo__input__parser.l (contents, props changed) head/science/ergo/pkg-descr (contents, props changed) head/science/ergo/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu May 14 00:48:37 2020 (r535194) +++ head/science/Makefile Thu May 14 01:05:34 2020 (r535195) @@ -70,6 +70,7 @@ SUBDIR += elmerfem SUBDIR += epte SUBDIR += erd + SUBDIR += ergo SUBDIR += erkale SUBDIR += erkale-pseudopotentials SUBDIR += fastcap Added: head/science/ergo/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/ergo/Makefile Thu May 14 01:05:34 2020 (r535195) @@ -0,0 +1,33 @@ +# $FreeBSD$ + +PORTNAME= ergo +DISTVERSION= 3.8 +CATEGORIES= science +MASTER_SITES= http://www.ergoscf.org/source/tarfiles/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry program for large-scale atomic calculations + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= libblas.so:math/blas \ + liblapack.so:math/lapack +TEST_DEPENDS= bash:shells/bash + +USES= gmake localbase shebangfix + +SHEBANG_FILES= test/check_eigenvectors.sh test/compare_homo_lumo.sh + +GNU_CONFIGURE= yes + +TEST_TARGET= check + +OPTIONS_DEFINE_amd64= SSE +OPTIONS_DEFINE_i386= SSE +OPTIONS_DEFAULT_amd64= SSE +OPTIONS_DEFAULT_i386= SSE + +SSE_CONFIGURE_ENABLE= sse-intrinsics + +.include <bsd.port.mk> Added: head/science/ergo/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/ergo/distinfo Thu May 14 01:05:34 2020 (r535195) @@ -0,0 +1,3 @@ +TIMESTAMP = 1589414315 +SHA256 (ergo-3.8.tar.gz) = 3dc63c08042c54aec74e6e97ca0b9a1ec8cac125d6c5d666c9c60fed9e98a0e8 +SIZE (ergo-3.8.tar.gz) = 3432791 Added: head/science/ergo/files/patch-source_dft_fun-tester.cc ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/ergo/files/patch-source_dft_fun-tester.cc Thu May 14 01:05:34 2020 (r535195) @@ -0,0 +1,11 @@ +--- source/dft/fun-tester.cc.orig 2020-05-14 00:03:22 UTC ++++ source/dft/fun-tester.cc +@@ -42,7 +42,7 @@ + the TEST_BUILD. + */ + +-#define _POSIX_SOURCE 1 ++//#define _POSIX_SOURCE 1 + + #define __CVERSION__ + #include <cmath> Added: head/science/ergo/files/patch-source_ergo__input__parser.l ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/ergo/files/patch-source_ergo__input__parser.l Thu May 14 01:05:34 2020 (r535195) @@ -0,0 +1,11 @@ +--- source/ergo_input_parser.l.orig 2020-05-14 00:05:15 UTC ++++ source/ergo_input_parser.l +@@ -32,7 +32,7 @@ static int yyget_debug(void); + static void yyset_debug(int bdebug); + static int yylex_destroy(void); + */ +-extern int fileno(FILE *stream); ++//extern int fileno(FILE *stream); + /* Following needed for flex-2.5.33-5 as in F7. */ + void yyset_lineno (int line_number ); + int yyget_lineno (void); Added: head/science/ergo/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/ergo/pkg-descr Thu May 14 01:05:34 2020 (r535195) @@ -0,0 +1,22 @@ +Ergo is a quantum chemistry program for large-scale self-consistent +field calculations. + +Key features of the Ergo program: +* Performs electronic structure calculations using Hartree-Fock and + Kohn-Sham density functional theory. +* Written in C++. +* Uses Gaussian basis sets. +* Both core and valence electrons are included in the calculations. +* Both restricted and unrestricted models are implemented for energy + calculations. +* Implements a broad range of both pure and hybrid Kohn-Sham density + functionals. +* Employs modern linear scaling techniques like fast multipole + methods, hierarchic sparse matrix algebra, density matrix + purification, and efficient integral screening. +* Linear scaling is achieved not only in terms of CPU usage but also + memory utilization. +* The time consuming parts of the code are currently parallelized + using the shared-memory paradigm. + +WWW: http://www.ergoscf.org/ Added: head/science/ergo/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/ergo/pkg-plist Thu May 14 01:05:34 2020 (r535195) @@ -0,0 +1,122 @@ +bin/ergo +%%DATADIR%%/basis/3-21++G +%%DATADIR%%/basis/3-21++Gs +%%DATADIR%%/basis/3-21G +%%DATADIR%%/basis/3-21Gs +%%DATADIR%%/basis/4-31G +%%DATADIR%%/basis/6-31++G +%%DATADIR%%/basis/6-31++Gs +%%DATADIR%%/basis/6-31++Gss +%%DATADIR%%/basis/6-31+G +%%DATADIR%%/basis/6-311++Gss +%%DATADIR%%/basis/6-311+Gs +%%DATADIR%%/basis/6-311G +%%DATADIR%%/basis/6-311Gs +%%DATADIR%%/basis/6-311Gss +%%DATADIR%%/basis/6-31G +%%DATADIR%%/basis/6-31Gfixed +%%DATADIR%%/basis/6-31Gs +%%DATADIR%%/basis/6-31Gss +%%DATADIR%%/basis/Ahlrichs-Coulomb-Fit +%%DATADIR%%/basis/Ahlrichs-TZV +%%DATADIR%%/basis/Ahlrichs-VDZ +%%DATADIR%%/basis/Ahlrichs-VTZ +%%DATADIR%%/basis/Ahlrichs-pVDZ +%%DATADIR%%/basis/AhlrichsDenFit +%%DATADIR%%/basis/AhlrichsVDZ +%%DATADIR%%/basis/AhlrichsVTZ +%%DATADIR%%/basis/Almlof-Taylor-ANO +%%DATADIR%%/basis/DunningDZ +%%DATADIR%%/basis/DunningTZ +%%DATADIR%%/basis/ECP +%%DATADIR%%/basis/ECP_pseudo +%%DATADIR%%/basis/GAMESS-PVTZ +%%DATADIR%%/basis/GAMESS-VTZ +%%DATADIR%%/basis/Huckel +%%DATADIR%%/basis/Huz-II +%%DATADIR%%/basis/Huz-III +%%DATADIR%%/basis/Huz-IIIsu3 +%%DATADIR%%/basis/Huz-IIsu2 +%%DATADIR%%/basis/Huz-IV +%%DATADIR%%/basis/Huz-IVsu4 +%%DATADIR%%/basis/MIDI +%%DATADIR%%/basis/McLean-Chandler-VTZ +%%DATADIR%%/basis/NASA-Ames-ANO +%%DATADIR%%/basis/NQvD +%%DATADIR%%/basis/RoosAugDZANO +%%DATADIR%%/basis/STO-1G +%%DATADIR%%/basis/STO-2G +%%DATADIR%%/basis/STO-3G +%%DATADIR%%/basis/STO-6G +%%DATADIR%%/basis/Sadlej-pVTZ +%%DATADIR%%/basis/Sadlej-pVTZ-J +%%DATADIR%%/basis/Turbomole-DZ +%%DATADIR%%/basis/Turbomole-DZP +%%DATADIR%%/basis/Turbomole-QZV +%%DATADIR%%/basis/Turbomole-QZVP +%%DATADIR%%/basis/Turbomole-QZVPP +%%DATADIR%%/basis/Turbomole-SV +%%DATADIR%%/basis/Turbomole-SVP +%%DATADIR%%/basis/Turbomole-TZ +%%DATADIR%%/basis/Turbomole-TZP +%%DATADIR%%/basis/Turbomole-TZV +%%DATADIR%%/basis/Turbomole-TZVP +%%DATADIR%%/basis/Turbomole-TZVPP +%%DATADIR%%/basis/Turbomole-TZVPPP +%%DATADIR%%/basis/Wachtersa+f +%%DATADIR%%/basis/ano-1 +%%DATADIR%%/basis/ano-2 +%%DATADIR%%/basis/ano-3 +%%DATADIR%%/basis/ano-4 +%%DATADIR%%/basis/ano-5 +%%DATADIR%%/basis/aug-cc-pCV5Z +%%DATADIR%%/basis/aug-cc-pCVDZ +%%DATADIR%%/basis/aug-cc-pCVQZ +%%DATADIR%%/basis/aug-cc-pCVTZ +%%DATADIR%%/basis/aug-cc-pCVTZ-CTOCD-uc +%%DATADIR%%/basis/aug-cc-pV(5+d)Z +%%DATADIR%%/basis/aug-cc-pV(6+d)Z +%%DATADIR%%/basis/aug-cc-pV(D+d)Z +%%DATADIR%%/basis/aug-cc-pV(Q+d)Z +%%DATADIR%%/basis/aug-cc-pV(T+d)Z +%%DATADIR%%/basis/aug-cc-pV5Z +%%DATADIR%%/basis/aug-cc-pV6Z +%%DATADIR%%/basis/aug-cc-pVDZ +%%DATADIR%%/basis/aug-cc-pVQZ +%%DATADIR%%/basis/aug-cc-pVTZ +%%DATADIR%%/basis/aug-cc-pVTZ-J +%%DATADIR%%/basis/aug-pV7Z +%%DATADIR%%/basis/cc-pCV5Z +%%DATADIR%%/basis/cc-pCVDZ +%%DATADIR%%/basis/cc-pCVQZ +%%DATADIR%%/basis/cc-pCVTZ +%%DATADIR%%/basis/cc-pV(5+d)Z +%%DATADIR%%/basis/cc-pV(6+d)Z +%%DATADIR%%/basis/cc-pV(D+d)Z +%%DATADIR%%/basis/cc-pV(Q+d)Z +%%DATADIR%%/basis/cc-pV(T+d)Z +%%DATADIR%%/basis/cc-pV5Z +%%DATADIR%%/basis/cc-pV5Z-DK +%%DATADIR%%/basis/cc-pV5Zdenfit +%%DATADIR%%/basis/cc-pV6Z +%%DATADIR%%/basis/cc-pVDZ +%%DATADIR%%/basis/cc-pVDZ-DK +%%DATADIR%%/basis/cc-pVQZ +%%DATADIR%%/basis/cc-pVQZ-DK +%%DATADIR%%/basis/cc-pVQZdenfit +%%DATADIR%%/basis/cc-pVTZ +%%DATADIR%%/basis/cc-pVTZ-DK +%%DATADIR%%/basis/cc-pVTZdenfit +%%DATADIR%%/basis/cc-pwCV5Z +%%DATADIR%%/basis/cc-pwCVDZ +%%DATADIR%%/basis/cc-pwCVQZ +%%DATADIR%%/basis/cc-pwCVTZ +%%DATADIR%%/basis/ecp-sdd-DZ +%%DATADIR%%/basis/ecp-sdd-pseudo +%%DATADIR%%/basis/hybrid-guess-basis +%%DATADIR%%/basis/japrtano +%%DATADIR%%/basis/pV6Z +%%DATADIR%%/basis/pV7Z +%%DATADIR%%/basis/raf-r +%%DATADIR%%/basis/sad-J +%%DATADIR%%/basis/sadlej
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