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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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