Compare commits
3 commits
| Author | SHA1 | Date | |
|---|---|---|---|
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|
8454036a64 | ||
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759915658d | ||
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03dceb5856 |
10 changed files with 32 additions and 500 deletions
1
.gitignore
vendored
1
.gitignore
vendored
|
|
@ -1 +1,2 @@
|
|||
mpqc-2.3.1-mdv-fix-wfn-lib.patch
|
||||
mpqc-2.3.1.tar.bz2
|
||||
|
|
|
|||
|
|
@ -1,3 +0,0 @@
|
|||
#!/bin/sh
|
||||
|
||||
exec @BINARY@-$(arch) "$@"
|
||||
|
|
@ -1,74 +0,0 @@
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|||
diff --git a/src/lib/math/isosurf/implicit.c b/src/lib/math/isosurf/implicit.c
|
||||
index c02a0e1..bf37f5c 100644
|
||||
--- a/src/lib/math/isosurf/implicit.c
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||||
+++ b/src/lib/math/isosurf/implicit.c
|
||||
@@ -124,8 +124,8 @@ typedef struct intlists { /* list of list of integers */
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||||
} INTLISTS;
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||||
|
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typedef struct process { /* parameters, function, storage */
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- double (*function)(); /* implicit surface function */
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- int (*triproc)(); /* triangle output function */
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+ double (*function)(double, double, double); /* implicit surface function */
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+ int (*triproc)(int, int, int, VERTICES); /* triangle output function */
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double size, delta; /* cube size, normal delta */
|
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int bounds; /* cube range within lattice */
|
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POINT start; /* start point on surface */
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@@ -136,14 +136,12 @@ typedef struct process { /* parameters, function, storage */
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EDGELIST **edges; /* edge and vertex id hash table */
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} PROCESS;
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||||
|
||||
-void *calloc();
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||||
-
|
||||
#define mycalloc(n,nbyte) _mycalloc(n,nbyte,__LINE__)
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#define myfree(ptr) _myfree(ptr,__LINE__)
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||||
|
||||
static void makecubetable ();
|
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static void free_cubetable();
|
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-static void converge(POINT*,POINT*,double,double(*f)(),POINT*);
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+static void converge(POINT*,POINT*,double,double(*f)(double, double, double),POINT*);
|
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static CORNER *setcorner (PROCESS*, int, int, int);
|
||||
static int setcenter(CENTERLIST *table[], int, int, int);
|
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static int dotet (CUBE*, int, int, int, int, PROCESS*);
|
||||
@@ -231,7 +229,7 @@ VERTICES vertices;
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||||
|
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main ()
|
||||
{
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- char *err, *polygonize();
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+ char *err;
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keepaspect(1, 1);
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winopen("implicit");
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@@ -346,13 +344,12 @@ main ()
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*/
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||||
|
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char *polygonize (function, size, bounds, x, y, z, triproc, mode)
|
||||
-double (*function)(), size, x, y, z;
|
||||
-int bounds, (*triproc)(), mode;
|
||||
+double (*function)(double, double, double), size, x, y, z;
|
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+int bounds, (*triproc)(int, int, int, VERTICES), mode;
|
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{
|
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PROCESS p;
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int n, noabort;
|
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- CORNER *setcorner();
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- TEST in, out, find();
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+ TEST in, out;
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|
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p.function = function;
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p.triproc = triproc;
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@@ -499,7 +496,6 @@ int i, j, k, face, c1, c2, c3, c4;
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{
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CUBE new;
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CUBES *oldcubes = p->cubes;
|
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- CORNER *setcorner();
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int n, pos = old->corners[c1]->value > 0.0 ? 1 : 0;
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/* static int facebit[6] = {2, 2, 1, 1, 0, 0}; */
|
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/* int bit = facebit[face]; */
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@@ -1015,7 +1011,7 @@ PROCESS *p;
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|
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static void converge (p1, p2, v, function, p)
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double v;
|
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-double (*function)();
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+double (*function)(double, double, double);
|
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POINT *p1, *p2, *p;
|
||||
{
|
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int i = 0;
|
||||
|
|
@ -1,17 +0,0 @@
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|||
--- mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_tbint.h.cpp11 2005-07-12 07:52:34.000000000 +0900
|
||||
+++ mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/transform_tbint.h 2016-04-24 18:02:54.275499008 +0900
|
||||
@@ -61,7 +61,13 @@ class TwoBodyMOIntsTransform : virtual p
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||||
protected:
|
||||
/** By default, integrals smaller than zero_integral are considered zero.
|
||||
This constant is only used in checking integrals, not computing them. */
|
||||
- static const double zero_integral = 1.0e-12;
|
||||
+ static
|
||||
+#if __cplusplus >= 201103L
|
||||
+ constexpr
|
||||
+#else
|
||||
+ const
|
||||
+#endif
|
||||
+ double zero_integral = 1.0e-12;
|
||||
/// Predefined enumerated type for the MO spaces
|
||||
typedef struct {
|
||||
enum {Space1, Space2, Space3, Space4};
|
||||
|
|
@ -1,91 +0,0 @@
|
|||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc b/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc
|
||||
index 2b45d3b..a25e5f9 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc
|
||||
@@ -174,7 +174,7 @@ TwoBodyMOIntsTransform_ijxy::init_acc()
|
||||
}
|
||||
|
||||
void
|
||||
-TwoBodyMOIntsTransform_ijxy::check_int_symm(double threshold) const throw (ProgrammingError)
|
||||
+TwoBodyMOIntsTransform_ijxy::check_int_symm(double threshold) const /*throw (ProgrammingError)*/
|
||||
{
|
||||
Ref<R12IntsAcc> iacc = ints_acc();
|
||||
if (!iacc->is_committed())
|
||||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_ijxy.h b/src/lib/chemistry/qc/mbptr12/transform_ijxy.h
|
||||
index 3407cb3..ecb61c6 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_ijxy.h
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_ijxy.h
|
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@@ -70,7 +70,7 @@ public:
|
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/// Computes transformed integrals
|
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void compute();
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/// Check symmetry of transformed integrals
|
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- void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
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||||
+ void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const /*throw (ProgrammingError)*/;
|
||||
};
|
||||
|
||||
}
|
||||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc b/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc
|
||||
index ccb8d45..43c2fb6 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc
|
||||
@@ -175,7 +175,7 @@ TwoBodyMOIntsTransform_ikjy::init_acc()
|
||||
}
|
||||
|
||||
void
|
||||
-TwoBodyMOIntsTransform_ikjy::check_int_symm(double threshold) const throw (ProgrammingError)
|
||||
+TwoBodyMOIntsTransform_ikjy::check_int_symm(double threshold) const /*throw (ProgrammingError)*/
|
||||
{
|
||||
Ref<R12IntsAcc> iacc = ints_acc();
|
||||
if (!iacc->is_committed())
|
||||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_ikjy.h b/src/lib/chemistry/qc/mbptr12/transform_ikjy.h
|
||||
index 5697813..4be38e4 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_ikjy.h
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_ikjy.h
|
||||
@@ -70,7 +70,7 @@ public:
|
||||
/// Computes transformed integrals
|
||||
void compute();
|
||||
/// Check symmetry of transformed integrals
|
||||
- void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
|
||||
+ void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const /*throw (ProgrammingError)*/;
|
||||
};
|
||||
|
||||
}
|
||||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc b/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc
|
||||
index 2548296..b4f08cd 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc
|
||||
@@ -182,7 +182,7 @@ TwoBodyMOIntsTransform_ixjy::init_acc()
|
||||
}
|
||||
|
||||
void
|
||||
-TwoBodyMOIntsTransform_ixjy::check_int_symm(double threshold) const throw (ProgrammingError)
|
||||
+TwoBodyMOIntsTransform_ixjy::check_int_symm(double threshold) const /*throw (ProgrammingError)*/
|
||||
{
|
||||
Ref<R12IntsAcc> iacc = ints_acc();
|
||||
if (!iacc->is_committed())
|
||||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_ixjy.h b/src/lib/chemistry/qc/mbptr12/transform_ixjy.h
|
||||
index 8fda231..a10e4ef 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_ixjy.h
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_ixjy.h
|
||||
@@ -71,7 +71,7 @@ public:
|
||||
/// Computes transformed integrals
|
||||
void compute();
|
||||
/// Check symmetry of transformed integrals
|
||||
- void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
|
||||
+ void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const /*throw (ProgrammingError)*/;
|
||||
};
|
||||
|
||||
}
|
||||
diff --git a/src/lib/chemistry/qc/mbptr12/transform_tbint.h b/src/lib/chemistry/qc/mbptr12/transform_tbint.h
|
||||
index 731a53c..57e4e19 100644
|
||||
--- a/src/lib/chemistry/qc/mbptr12/transform_tbint.h
|
||||
+++ b/src/lib/chemistry/qc/mbptr12/transform_tbint.h
|
||||
@@ -196,7 +196,7 @@ public:
|
||||
/// Computes transformed integrals
|
||||
virtual void compute() = 0;
|
||||
/// Check symmetry of transformed integrals
|
||||
- virtual void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError) =0;
|
||||
+ virtual void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const /*throw (ProgrammingError)*/ =0;
|
||||
/// Make the transform obsolete. Next call to compute() will recompute
|
||||
virtual void obsolete();
|
||||
|
||||
|
|
@ -1,29 +0,0 @@
|
|||
--- mpqc-2.3.1/src/lib/util/state/state_text.cc.cpp20 2002-10-11 04:58:21.000000000 +0900
|
||||
+++ mpqc-2.3.1/src/lib/util/state/state_text.cc 2026-01-15 14:40:20.392566622 +0900
|
||||
@@ -138,6 +138,7 @@ StateInText::no_array()
|
||||
|
||||
///////////////////////////////////////////////////////////////////////
|
||||
|
||||
+/*
|
||||
int
|
||||
StateInText::read(char*s)
|
||||
{
|
||||
@@ -149,6 +150,7 @@ StateInText::read(char*s)
|
||||
}
|
||||
return strlen(s)+1;
|
||||
}
|
||||
+*/
|
||||
|
||||
int
|
||||
StateInText::read(unsigned int&i)
|
||||
--- mpqc-2.3.1/src/lib/util/state/state_text.h.cpp20 2002-04-03 15:44:40.000000000 +0900
|
||||
+++ mpqc-2.3.1/src/lib/util/state/state_text.h 2026-01-15 14:40:28.004235129 +0900
|
||||
@@ -94,7 +94,7 @@ class StateInText: public StateInFile {
|
||||
void no_newline();
|
||||
void no_array();
|
||||
|
||||
- int read(char*);
|
||||
+ /* int read(char*); */
|
||||
int read(unsigned int&);
|
||||
int read(int&);
|
||||
int read(float&);
|
||||
|
|
@ -1,13 +0,0 @@
|
|||
diff --git a/src/lib/chemistry/molecule/atominfo.cc b/src/lib/chemistry/molecule/atominfo.cc
|
||||
index de75dcd..a0a60c9 100644
|
||||
--- a/src/lib/chemistry/molecule/atominfo.cc
|
||||
+++ b/src/lib/chemistry/molecule/atominfo.cc
|
||||
@@ -493,7 +493,7 @@ AtomInfo::string_to_Z(const std::string &name, int allow_exceptions)
|
||||
if (iname != symbol_to_Z_.end()) return iname->second;
|
||||
|
||||
if (allow_exceptions) {
|
||||
- ExEnv::err0() << sprintf("AtomInfo: invalid name: %s\n",name.c_str());
|
||||
+ ExEnv::err0() << scprintf("AtomInfo: invalid name: %s\n",name.c_str());
|
||||
throw std::runtime_error("invalid atom name");
|
||||
}
|
||||
|
||||
|
|
@ -1,29 +0,0 @@
|
|||
--- a/bin/listlibs.pl 2009-10-15 17:28:45.000000000 +0200
|
||||
+++ b/bin/listlibs.pl 2009-10-15 17:33:35.000000000 +0200
|
||||
@@ -183,7 +183,7 @@
|
||||
sub process_directory {
|
||||
local ($dir) = shift;
|
||||
opendir(DIR,"$dir");
|
||||
- local (@files) = readdir(DIR);
|
||||
+ local (@files) = sort readdir(DIR);
|
||||
closedir(DIR);
|
||||
local ($i);
|
||||
foreach $i (@files) {
|
||||
--- a/src/lib/chemistry/qc/dft/LIBS.h 2002-01-09 01:07:14.000000000 -0500
|
||||
+++ b/src/lib/chemistry/qc/dft/LIBS.h 2009-10-14 12:03:34.000000000 -0400
|
||||
@@ -1,6 +1,5 @@
|
||||
libSCdft.LIBSUF
|
||||
#include <chemistry/qc/scf/LIBS.h>
|
||||
-#include <chemistry/qc/wfn/LIBS.h>
|
||||
#include <chemistry/molecule/LIBS.h>
|
||||
#include <util/keyval/LIBS.h>
|
||||
|
||||
--- a/src/lib/chemistry/qc/scf/LIBS.h 2002-01-09 07:07:15.000000000 +0100
|
||||
+++ b/src/lib/chemistry/qc/scf/LIBS.h 2009-10-15 19:39:22.000000000 +0200
|
||||
@@ -1,6 +1,5 @@
|
||||
libSCscf.LIBSUF
|
||||
#include <chemistry/qc/intv3/LIBS.h>
|
||||
-#include <chemistry/qc/wfn/LIBS.h>
|
||||
#include <chemistry/molecule/LIBS.h>
|
||||
#include <util/misc/LIBS.h>
|
||||
#include <util/keyval/LIBS.h>
|
||||
274
mpqc.spec
274
mpqc.spec
|
|
@ -1,32 +1,17 @@
|
|||
Name: mpqc
|
||||
Summary: Ab-inito chemistry program
|
||||
Version: 2.3.1
|
||||
Release: 66%{?dist}
|
||||
# Automatically converted from old format: GPLv2+ and LGPLv2+ - review is highly recommended.
|
||||
License: GPL-2.0-or-later AND LicenseRef-Callaway-LGPLv2+
|
||||
URL: http://www.mpqc.org/
|
||||
Source0: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
|
||||
Source1: bash-script-noarch
|
||||
Release: 12%{?dist}
|
||||
License: GPLv2+ and LGPLv2+
|
||||
Group: Applications/Engineering
|
||||
URL: http://mpqc.org/
|
||||
Source: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
|
||||
Patch0: mpqc-2.3.1-mdv-fix-wfn-lib.patch
|
||||
Patch1: mpqc-2.3.1-format-security.patch
|
||||
# C++11 build fix
|
||||
Patch2: mpqc-2.3.1-cpp11-constexpr.patch
|
||||
# C23 strict function prototype fix
|
||||
Patch3: mpqc-2.3.1-c23-function-prototype.patch
|
||||
# C++17 build fix: remove deprecated exception specification
|
||||
Patch4: mpqc-2.3.1-cpp17-exception-specification.patch
|
||||
# C++20 fix: std::istream operator>>(char *) removal
|
||||
Patch5: mpqc-2.3.1-cpp20-std_istream-redirect.patch
|
||||
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||
BuildRequires: make
|
||||
BuildRequires: gcc-c++
|
||||
BuildRequires: libtool flex bison
|
||||
BuildRequires: autoconf flex bison
|
||||
BuildRequires: desktop-file-utils
|
||||
BuildRequires: gcc-gfortran perl-generators
|
||||
BuildRequires: doxygen
|
||||
BuildRequires: /usr/bin/wish
|
||||
BuildRequires: libint-devel
|
||||
BuildRequires: flexiblas-devel
|
||||
BuildRequires: gcc-gfortran tk doxygen
|
||||
BuildRequires: libint-devel atlas-devel
|
||||
BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX)
|
||||
|
||||
%description
|
||||
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
|
||||
|
|
@ -38,7 +23,7 @@ oriented, using the C++ programming language.
|
|||
|
||||
%package data
|
||||
Summary: Atom info and basis sets from MPQC
|
||||
#Requires: %{name}-doc = %{version}-%{release}
|
||||
Group: Applications/Engineering
|
||||
BuildArch: noarch
|
||||
|
||||
%description data
|
||||
|
|
@ -46,6 +31,7 @@ Atom info and basis sets from MPQC.
|
|||
|
||||
%package doc
|
||||
Summary: HTML documentation for MPQC
|
||||
Group: Applications/Engineering
|
||||
BuildArch: noarch
|
||||
|
||||
%description doc
|
||||
|
|
@ -54,9 +40,8 @@ with a graphical browser like Mozilla.
|
|||
|
||||
%package libs
|
||||
Summary: Main libraries for %{name}
|
||||
Group: Development/Libraries
|
||||
Requires: %{name}-data = %{version}-%{release}
|
||||
# Libint can have API breakage between releases
|
||||
Requires: libint(api)%{?_isa} = %{_libint_apiversion}
|
||||
|
||||
%description libs
|
||||
This package contains the shared libraries needed to run programs
|
||||
|
|
@ -65,7 +50,8 @@ based on mpqc computational chemistry package from Sandia Labs.
|
|||
|
||||
%package devel
|
||||
Summary: Development headers and libraries for %{name}
|
||||
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
|
||||
Group: Development/Libraries
|
||||
Requires: %{name}-libs = %{version}-%{release}
|
||||
|
||||
%description devel
|
||||
This package contains the header files and static libraries needed to
|
||||
|
|
@ -74,26 +60,9 @@ based on mpqc computational chemistry package from Sandia Labs.
|
|||
|
||||
%prep
|
||||
%setup -q
|
||||
%patch -P0 -p1
|
||||
%patch -P1 -p1
|
||||
%patch -P2 -p1 -b .cpp11
|
||||
%patch -P3 -p1 -b .c23
|
||||
%patch -P4 -p1 -b .cpp17
|
||||
%patch -P5 -p1 -b .cpp20
|
||||
|
||||
%patch0 -p1
|
||||
sed -i -e 's,molrender.in,%{_datadir}/molrender/molrender.in,g' src/bin/molrender/tkmolrender.in
|
||||
sed -i -e 's,prefix/lib,prefix/%{_lib},g' configure.in
|
||||
# fixup for modern autoreconf
|
||||
mv configure.in configure.ac
|
||||
sed -i -r -e 's/AC_DEFINE\(([^)]*)\)/AC_DEFINE([\1],1,[\1])/g' configure.ac
|
||||
sed -i -r -e 's/AC_DEFINE_UNQUOTED\(([^,]*),([^)]*)\)/AC_DEFINE_UNQUOTED([\1],\2,[\1])/g' configure.ac
|
||||
sed -i -r -e 's/AC_DEFINE_DIR\(([^,]*),([^)]*)\)/AC_DEFINE_DIR([\1],\2,[\1])/g' configure.ac
|
||||
sed -i -r -e 's/AC_CANONICAL_SYSTEM/AC_CANONICAL_SYSTEM\nAC_DEFINE([SHMTYPE], [void *], [data type for shmat])/g' configure.ac
|
||||
sed -i -r -e 's/AC_DEFINE\(\[CXX_RESTRICT\],1,\[CXX_RESTRICT\]\)/AC_DEFINE([restrictxx],[restrict],[have restrict keyword]),AC_DEFINE([restrictxx],[],[do not have restrict keyword])/g' configure.ac
|
||||
# Make configure.ac c99 conformant, -Werror=implicit-int -Werror=implicit-function-declaration
|
||||
sed -i -e '\@main.*FF@s|main|extern void FF(void); int main|' configure.ac
|
||||
rm -f lib/autoconf/libtool.m4
|
||||
# end autoreconf fixup
|
||||
cat >molrender.desktop << EOF
|
||||
[Desktop Entry]
|
||||
Name=Molrender
|
||||
|
|
@ -108,14 +77,12 @@ EOF
|
|||
|
||||
%build
|
||||
export F77=gfortran
|
||||
autoreconf -v -f -i -I lib/autoconf
|
||||
|
||||
%configure --enable-shared --disable-static \
|
||||
--enable-threads --disable-parallel \
|
||||
autoconf
|
||||
%configure --enable-shared --enable-threads --disable-static --disable-parallel \
|
||||
--includedir="%{_includedir}/mpqc" \
|
||||
--with-libdirs="-L%{_libdir}/atlas" \
|
||||
--with-cxx-optflags="$CXXFLAGS" \
|
||||
--with-cc-optflags="$CFLAGS" \
|
||||
--with-libs="-lflexiblas"
|
||||
--with-cc-optflags="$CFLAGS"
|
||||
sed -i 's|.rpath .libdir||g' bin/sc-config
|
||||
sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool
|
||||
sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool
|
||||
|
|
@ -126,6 +93,7 @@ make man1
|
|||
make man3
|
||||
|
||||
%install
|
||||
rm -rf %{buildroot}
|
||||
make installroot="%{buildroot}" INSTALL="install -p" install
|
||||
make installroot="%{buildroot}" INSTALL="install -p" install_devel
|
||||
# rename some man pages with sc_ prefix
|
||||
|
|
@ -146,27 +114,15 @@ sed -i -e "1,1s,^.*$,#!/usr/bin/perl," %{buildroot}%{_bindir}/sc-mkf77sym
|
|||
sed -i -e "1,1s,^.*$,#!/usr/bin/perl -I%{_datadir}/mpqc/${_version}/perl," %{buildroot}%{_bindir}/chkmpqcout
|
||||
chmod 755 %{buildroot}%{_bindir}/chkmpqcout
|
||||
|
||||
# Fix up sc-config all_libs
|
||||
sed -i %{buildroot}%{_bindir}/sc-config \
|
||||
-e 's|^LIBSUF=la$|LIBSUF=so|' \
|
||||
-e '\@all_sclibs@s|\(lib[^ \t][^ \t]*\)\.la|\1.so|g' \
|
||||
-e 's|-L[^ \t]*gcc[^ \t]*||g' \
|
||||
%{nil}
|
||||
%clean
|
||||
rm -rf %{buildroot}
|
||||
|
||||
# And rename arch-dependent script to arch-dependent name
|
||||
for f in \
|
||||
sc-config \
|
||||
sc-libtool \
|
||||
%{nil}
|
||||
do
|
||||
mv %{buildroot}%{_bindir}/${f}{,-$(arch)}
|
||||
cat %{SOURCE1} | sed -e "s|@BINARY@|$f|" > %{buildroot}%{_bindir}/${f}
|
||||
chmod 0755 %{buildroot}%{_bindir}/${f}
|
||||
done
|
||||
%post libs -p /sbin/ldconfig
|
||||
|
||||
%ldconfig_scriptlets libs
|
||||
%postun libs -p /sbin/ldconfig
|
||||
|
||||
%files
|
||||
%defattr(-,root,root,-)
|
||||
%doc CHANGES CITATION README
|
||||
%{_bindir}/mpqc
|
||||
%{_bindir}/chkmpqcout
|
||||
|
|
@ -183,17 +139,20 @@ done
|
|||
%{_mandir}/man1/molrender*
|
||||
|
||||
%files data
|
||||
%defattr(-,root,root,-)
|
||||
%{_datadir}/mpqc
|
||||
%license LICENSE COPYING COPYING.LIB
|
||||
|
||||
%files doc
|
||||
%defattr(-,root,root,-)
|
||||
%doc doc/html
|
||||
%license LICENSE COPYING COPYING.LIB
|
||||
|
||||
%files libs
|
||||
%defattr(-,root,root)
|
||||
%doc LICENSE COPYING COPYING.LIB
|
||||
%{_libdir}/lib*.so.*
|
||||
|
||||
%files devel
|
||||
%defattr(-,root,root,-)
|
||||
%{_bindir}/sc-*
|
||||
%{_libdir}/lib*.so
|
||||
%{_includedir}/mpqc
|
||||
|
|
@ -202,179 +161,6 @@ done
|
|||
|
||||
|
||||
%changelog
|
||||
* Thu Jan 15 2026 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-66
|
||||
- c++20 fix for std::istream redirect operator change
|
||||
|
||||
* Thu Jul 24 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-65
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
|
||||
|
||||
* Fri Jan 31 2025 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-64
|
||||
- Use wish instead of tk for BuildRequires
|
||||
- F42: rebuild with wish in tk9
|
||||
|
||||
* Mon Jan 20 2025 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-63
|
||||
- Support C++17, remove deprecated exception specification
|
||||
|
||||
* Sun Jan 19 2025 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-62
|
||||
- Support C23 strict function prototype
|
||||
|
||||
* Fri Jan 17 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-61
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
|
||||
|
||||
* Mon Sep 02 2024 Miroslav Suchý <msuchy@redhat.com> - 2.3.1-60
|
||||
- convert license to SPDX
|
||||
|
||||
* Thu Jul 18 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-59
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
|
||||
|
||||
* Fri May 31 2024 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-58
|
||||
- Update %%patch usage for recent rpm
|
||||
|
||||
* Thu Jan 25 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-57
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
|
||||
|
||||
* Sun Jan 21 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-56
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
|
||||
|
||||
* Thu Jul 20 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-55
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
|
||||
|
||||
* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-54
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
|
||||
|
||||
* Sun Nov 27 2022 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-53
|
||||
- Make configure (wrt Fortran symbol detection) c99 conformant
|
||||
for -Werror=implicit-int -Werror=implicit-function-declaration
|
||||
|
||||
* Thu Jul 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-52
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
|
||||
|
||||
* Thu Jan 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-51
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
|
||||
|
||||
* Thu Jul 22 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-50
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
|
||||
|
||||
* Tue Jan 26 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-49
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
|
||||
|
||||
* Sun Aug 16 2020 Iñaki Úcar <iucar@fedoraproject.org> - 2.3.1-48
|
||||
- https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
|
||||
|
||||
* Tue Jul 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-47
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
|
||||
|
||||
* Mon Jul 27 2020 Jeff Law <law@redhat.com> - 2.3.1-46
|
||||
- Use C++14 as this code is not C++17 ready
|
||||
|
||||
* Wed Jan 29 2020 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-45
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
|
||||
|
||||
* Thu Jul 25 2019 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-44
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
|
||||
|
||||
* Fri Feb 01 2019 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-43
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
|
||||
|
||||
* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-42
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
|
||||
|
||||
* Thu Feb 08 2018 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-41
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
|
||||
|
||||
* Wed Jan 31 2018 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-40
|
||||
- F-28: rebuild against gfortran 8
|
||||
|
||||
* Thu Aug 03 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-39
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
|
||||
|
||||
* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-38
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
|
||||
|
||||
* Mon May 15 2017 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-37
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild
|
||||
|
||||
* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-36
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild
|
||||
|
||||
* Mon Jan 30 2017 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-35
|
||||
- F-26: rebuild against gfortran 7
|
||||
|
||||
* Fri May 6 2016 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-34
|
||||
- Fix up sc-config all_sclibs
|
||||
- Rename arch-dependent scripts into arch-dependent names
|
||||
- Kill -doc dependency from -data
|
||||
|
||||
* Sun Apr 24 2016 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2.3.1-33
|
||||
- C++11 build fix by using constexpr
|
||||
|
||||
* Thu Feb 04 2016 Fedora Release Engineering <releng@fedoraproject.org> - 2.3.1-32
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
|
||||
|
||||
* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-31
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
|
||||
|
||||
* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 2.3.1-30
|
||||
- Rebuilt for GCC 5 C++11 ABI change
|
||||
|
||||
* Thu Sep 11 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.3.1-29
|
||||
- Libint require needs to be in -libs, not main package.
|
||||
|
||||
* Thu Sep 11 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.3.1-28.1
|
||||
- Forgot to do buildroot override.
|
||||
|
||||
* Tue Sep 09 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.3.1-28
|
||||
- Requires: libint(api).
|
||||
|
||||
* Sun Aug 17 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-27
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
|
||||
|
||||
* Tue Jun 17 2014 Yaakov Selkowitz <yselkowi@redhat.com> - 2.3.1-26
|
||||
- Fix FTBFS with -Werror=format-security (#1106244)
|
||||
- Update to recent packaging guidelines
|
||||
|
||||
* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-25
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
|
||||
|
||||
* Mon Dec 23 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.3.1-24
|
||||
- Fix build against new atlas.
|
||||
- Rebuild against libint.
|
||||
|
||||
* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-23
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
|
||||
|
||||
* Wed Jul 17 2013 Petr Pisar <ppisar@redhat.com> - 2.3.1-22
|
||||
- Perl 5.18 rebuild
|
||||
|
||||
* Fri Mar 29 2013 Carl Byington <carl@five-ten-sg.com> 2.3.1-21
|
||||
- add autoreconf for aarch64
|
||||
|
||||
* Thu Feb 14 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-20
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
|
||||
|
||||
* Wed Jul 25 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 2.3.1-19
|
||||
- Rebuild due to changed libint.
|
||||
|
||||
* Fri Jul 20 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-18
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
|
||||
|
||||
* Tue Feb 28 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-17
|
||||
- Rebuilt for c++ ABI breakage
|
||||
|
||||
* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-16
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
|
||||
|
||||
* Wed Feb 09 2011 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3.1-15
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
|
||||
|
||||
* Wed Dec 08 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-14
|
||||
- rebuild for libint changes
|
||||
|
||||
* Wed Jul 07 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-13
|
||||
- Subpackage Licensing, main package requires -libs to get
|
||||
license files. -data requires -doc with another copy of the
|
||||
license files.
|
||||
|
||||
* Fri Jan 08 2010 Carl Byington <carl@five-ten-sg.com> 2.3.1-12
|
||||
- cp -p to preserve time stamps.
|
||||
- remove assumption that mandir = datadir/man
|
||||
|
|
|
|||
1
sources
1
sources
|
|
@ -1 +1,2 @@
|
|||
5d74696a11ee9231e8b9078803ffad7e mpqc-2.3.1-mdv-fix-wfn-lib.patch
|
||||
2f9b4f7487387730d78066a53764f848 mpqc-2.3.1.tar.bz2
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue