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74 commits

Author SHA1 Message Date
Mamoru TASAKA
24ab625d16 c++20 fix for std::istream redirect operator change 2026-01-15 15:04:00 +09:00
Fedora Release Engineering
2005ee245a Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild 2025-07-24 22:24:52 +00:00
Mamoru TASAKA
c926d200ee Use wish instead of tk for BuildRequires
F42: rebuild with wish in tk9
2025-01-31 11:25:57 +09:00
Mamoru TASAKA
49f0c60476 Support C++17, remove deprecated exception specification 2025-01-20 14:21:39 +09:00
Mamoru TASAKA
112da23961 Support C23 strict function prototype 2025-01-19 22:52:54 +09:00
Fedora Release Engineering
cb3479f5ff Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild 2025-01-17 19:14:49 +00:00
Miroslav Suchý
ff4a1cd592 convert license to SPDX
This is part of https://fedoraproject.org/wiki/Changes/SPDX_Licenses_Phase_4
2024-09-02 12:00:45 +02:00
Fedora Release Engineering
8ac17032c4 Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild 2024-07-18 18:46:52 +00:00
Mamoru TASAKA
c722c0143c Merge branch 'rawhide' of ssh://pkgs.fedoraproject.org/rpms/mpqc into rawhide 2024-05-31 14:36:16 +09:00
Mamoru TASAKA
268cdfa206 Update %patch usage for recent rpm 2024-05-31 14:35:51 +09:00
Software Management Team
b4e3a17dc1 Eliminate use of obsolete %patchN syntax (#2283636) 2024-05-30 12:46:47 +02:00
Fedora Release Engineering
96ae1464a4 Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild 2024-01-25 08:12:42 +00:00
Fedora Release Engineering
5afa81003d Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild 2024-01-21 08:46:04 +00:00
Fedora Release Engineering
ab3adecfb0 Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2023-07-20 15:55:07 +00:00
Fedora Release Engineering
2551044feb Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2023-01-19 20:51:03 +00:00
Mamoru TASAKA
ff01f33218 Make configure (wrt Fortran symbol detection) c99 conformant
for -Werror=implicit-int -Werror=implicit-function-declaration

wrt
https://fedoraproject.org/wiki/Toolchain/PortingToModernC
https://fedoraproject.org/wiki/Changes/PortingToModernC
2022-11-27 22:06:00 +09:00
Fedora Release Engineering
1c185be4a2 Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2022-07-21 23:51:29 +00:00
Fedora Release Engineering
9aad20d6a1 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2022-01-20 20:32:22 +00:00
Fedora Release Engineering
cab6da22d4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2021-07-22 15:29:31 +00:00
Fedora Release Engineering
8419503867 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2021-01-26 20:54:57 +00:00
Tom Stellard
5790d5ce5a Add BuildRequires: make
https://fedoraproject.org/wiki/Changes/Remove_make_from_BuildRoot
2021-01-07 02:04:45 +00:00
Iñaki Úcar
fdf21db40c https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager 2020-08-20 14:53:08 +02:00
Fedora Release Engineering
b3f0f28b54 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2020-07-28 08:32:50 +00:00
Jeff Law
833e81dbd8 Use C++14 as this code is not C++17 ready 2020-07-27 22:50:09 -06:00
Fedora Release Engineering
44c5911b40 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2020-01-29 14:11:21 +00:00
Fedora Release Engineering
cefa59406a - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2019-07-25 17:49:51 +00:00
Fedora Release Engineering
799224ab00 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2019-02-01 11:35:49 +00:00
Igor Gnatenko
1e9b0b8727 Remove obsolete Group tag
References: https://fedoraproject.org/wiki/Changes/Remove_Group_Tag
2019-01-28 20:24:17 +01:00
Igor Gnatenko
c93914a8a4
Remove obsolete ldconfig scriptlets
References: https://fedoraproject.org/wiki/Changes/RemoveObsoleteScriptlets
Signed-off-by: Igor Gnatenko <ignatenkobrain@fedoraproject.org>
2019-01-22 18:40:27 +01:00
Mamoru TASAKA
3e19ed6b45 compiler 2018-07-15 18:00:36 +09:00
Fedora Release Engineering
9a38bde7ba - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2018-07-13 11:06:56 +00:00
Fedora Release Engineering
df39224283 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng@fedoraproject.org>
2018-02-08 03:23:13 +00:00
Mamoru TASAKA
a87be8328d F-28: rebuild against gfortran 8 2018-01-31 18:48:22 +09:00
Fedora Release Engineering
3994ded605 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild 2017-08-03 03:37:52 +00:00
Fedora Release Engineering
aef685f73b - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild 2017-07-26 22:21:20 +00:00
Fedora Release Engineering
0c993ab251 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild 2017-05-15 21:09:20 +00:00
Fedora Release Engineering
19fbd8109d - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild 2017-02-10 21:46:49 +00:00
Mamoru TASAKA
12ba96dedf F-26: rebuild against gfortran 7 2017-01-31 08:14:05 +09:00
Petr Písař
e17af58214 Mandatory Perl build-requires added <https://fedoraproject.org/wiki/Changes/Build_Root_Without_Perl> 2016-06-24 10:06:32 +02:00
Mamoru TASAKA
5afb92453a fix release 2016-05-06 16:23:20 +09:00
Mamoru TASAKA
ad122ad9cb Fix up sc-config all_sclibs
- Rename arch-dependent scripts into arch-dependent names
- Kill -doc dependency from -data
2016-05-06 16:18:55 +09:00
Mamoru TASAKA
2356a0c0c0 and the rest 2016-05-06 14:18:19 +09:00
Mamoru TASAKA
bc7f15d299 add patch to git tree instead of putting into source 2016-05-06 14:18:02 +09:00
Mamoru TASAKA
4620b04372 C++11 build fix by using constexpr 2016-04-24 18:17:20 +09:00
Fedora Release Engineering
e5a9cc3e3c - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild 2016-02-04 08:48:57 +00:00
Dennis Gilmore
35c2f57738 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild 2015-06-17 21:08:29 +00:00
Kalev Lember
32ff9f392a Rebuilt for GCC 5 C++11 ABI change 2015-05-02 16:04:23 +02:00
Susi Lehtola
b763caf5fe Libint require must be in -libs, not main package. 2014-09-11 23:59:45 +02:00
Susi Lehtola
ac4cc259f8 Bump spec. 2014-09-11 22:54:43 +02:00
Susi Lehtola
288cde6cf2 Requires libint(api). 2014-09-10 06:43:04 +02:00
Peter Robinson
885256be17 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild 2014-08-17 10:31:03 +00:00
Yaakov Selkowitz
392e16c0c5 Fix FTBFS with -Werror=format-security (#1106244) 2014-06-17 21:50:09 -05:00
Dennis Gilmore
d5263d464b - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild 2014-06-07 06:19:05 -05:00
Susi Lehtola
03d8009f72 Fix build against new ATLAS. 2013-12-23 22:52:29 +02:00
Susi Lehtola
aaf3c33273 Bump spec. 2013-12-23 22:31:14 +02:00
Dennis Gilmore
1a4930ccba - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild 2013-08-03 07:00:36 -05:00
Petr Písař
940d4117c8 Perl 5.18 rebuild 2013-07-17 23:30:16 +02:00
Carl Byington
eba733aaac autoreconf for aarch64 2013-03-29 14:20:46 -07:00
Carl Byington
741a41eb9e autoreconf for aarch64 2013-03-29 13:46:01 -07:00
Carl Byington
282386a006 autoreconf for aarch64 2013-03-29 13:34:45 -07:00
Carl Byington
31b671600f autoreconf for aarch64 2013-03-29 12:47:35 -07:00
Carl Byington
86209ef960 autoreconf for aarch64 2013-03-29 12:19:09 -07:00
Carl Byington
efa42a15d3 autoreconf for aarch64 2013-03-29 11:51:38 -07:00
Carl Byington
823c477d27 autoreconf for aarch64 2013-03-29 11:19:21 -07:00
Carl Byington
9b281237da autoreconf for aarch64 2013-03-29 11:18:02 -07:00
Carl Byington
c1a1a1b076 autoreconf for aarch64 2013-03-29 10:06:14 -07:00
Carl Byington
361555f2e2 autoreconf for aarch64 2013-03-29 09:49:14 -07:00
Dennis Gilmore
0e25452f9a - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild 2013-02-14 01:37:07 -06:00
Jussi Lehtola
d96bbb9dc4 Bump spec. 2012-07-25 23:13:43 +03:00
Dennis Gilmore
cb18357f7a - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild 2012-07-19 22:05:29 -05:00
Dennis Gilmore
1ad261ebfd - Rebuilt for c++ ABI breakage 2012-02-28 13:16:48 -06:00
Dennis Gilmore
3394c7ae0d - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild 2012-01-13 04:31:34 -06:00
Dennis Gilmore
94efd2f457 - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild 2011-02-09 14:59:27 -06:00
Carl Byington
6fc17e121f rebuild for libint changes 2010-12-08 18:14:18 -08:00
10 changed files with 491 additions and 34 deletions

1
.gitignore vendored
View file

@ -1,2 +1 @@
mpqc-2.3.1-mdv-fix-wfn-lib.patch
mpqc-2.3.1.tar.bz2

3
bash-script-noarch Executable file
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@ -0,0 +1,3 @@
#!/bin/sh
exec @BINARY@-$(arch) "$@"

View file

@ -0,0 +1,74 @@
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
+++ b/src/lib/math/isosurf/implicit.c
@@ -124,8 +124,8 @@ typedef struct intlists { /* list of list of integers */
} INTLISTS;
typedef struct process { /* parameters, function, storage */
- double (*function)(); /* implicit surface function */
- int (*triproc)(); /* triangle output function */
+ double (*function)(double, double, double); /* implicit surface function */
+ int (*triproc)(int, int, int, VERTICES); /* triangle output function */
double size, delta; /* cube size, normal delta */
int bounds; /* cube range within lattice */
POINT start; /* start point on surface */
@@ -136,14 +136,12 @@ typedef struct process { /* parameters, function, storage */
EDGELIST **edges; /* edge and vertex id hash table */
} PROCESS;
-void *calloc();
-
#define mycalloc(n,nbyte) _mycalloc(n,nbyte,__LINE__)
#define myfree(ptr) _myfree(ptr,__LINE__)
static void makecubetable ();
static void free_cubetable();
-static void converge(POINT*,POINT*,double,double(*f)(),POINT*);
+static void converge(POINT*,POINT*,double,double(*f)(double, double, double),POINT*);
static CORNER *setcorner (PROCESS*, int, int, int);
static int setcenter(CENTERLIST *table[], int, int, int);
static int dotet (CUBE*, int, int, int, int, PROCESS*);
@@ -231,7 +229,7 @@ VERTICES vertices;
main ()
{
- char *err, *polygonize();
+ char *err;
keepaspect(1, 1);
winopen("implicit");
@@ -346,13 +344,12 @@ main ()
*/
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;
+int bounds, (*triproc)(int, int, int, VERTICES), mode;
{
PROCESS p;
int n, noabort;
- CORNER *setcorner();
- TEST in, out, find();
+ TEST in, out;
p.function = function;
p.triproc = triproc;
@@ -499,7 +496,6 @@ int i, j, k, face, c1, c2, c3, c4;
{
CUBE new;
CUBES *oldcubes = p->cubes;
- CORNER *setcorner();
int n, pos = old->corners[c1]->value > 0.0 ? 1 : 0;
/* static int facebit[6] = {2, 2, 1, 1, 0, 0}; */
/* int bit = facebit[face]; */
@@ -1015,7 +1011,7 @@ PROCESS *p;
static void converge (p1, p2, v, function, p)
double v;
-double (*function)();
+double (*function)(double, double, double);
POINT *p1, *p2, *p;
{
int i = 0;

View file

@ -0,0 +1,17 @@
--- 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
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};

View file

@ -0,0 +1,91 @@
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
@@ -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_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();

View file

@ -0,0 +1,29 @@
--- 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&);

View file

@ -0,0 +1,13 @@
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");
}

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@ -0,0 +1,29 @@
--- 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>

267
mpqc.spec
View file

@ -1,18 +1,32 @@
Name: mpqc
Summary: Ab-inito chemistry program
Version: 2.3.1
Release: 14%{?dist}
License: GPLv2+ and LGPLv2+
Group: Applications/Engineering
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/
Source: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
Source0: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
Source1: bash-script-noarch
Patch0: mpqc-2.3.1-mdv-fix-wfn-lib.patch
Requires: %{name}-libs = %{version}-%{release}
BuildRequires: autoconf flex bison
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: desktop-file-utils
BuildRequires: gcc-gfortran tk doxygen
BuildRequires: libint-devel atlas-devel
BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX)
BuildRequires: gcc-gfortran perl-generators
BuildRequires: doxygen
BuildRequires: /usr/bin/wish
BuildRequires: libint-devel
BuildRequires: flexiblas-devel
%description
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
@ -24,8 +38,7 @@ oriented, using the C++ programming language.
%package data
Summary: Atom info and basis sets from MPQC
Group: Applications/Engineering
Requires: %{name}-doc = %{version}-%{release}
#Requires: %{name}-doc = %{version}-%{release}
BuildArch: noarch
%description data
@ -33,7 +46,6 @@ Atom info and basis sets from MPQC.
%package doc
Summary: HTML documentation for MPQC
Group: Applications/Engineering
BuildArch: noarch
%description doc
@ -42,8 +54,9 @@ 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
@ -52,8 +65,7 @@ based on mpqc computational chemistry package from Sandia Labs.
%package devel
Summary: Development headers and libraries for %{name}
Group: Development/Libraries
Requires: %{name}-libs = %{version}-%{release}
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
%description devel
This package contains the header files and static libraries needed to
@ -62,9 +74,26 @@ based on mpqc computational chemistry package from Sandia Labs.
%prep
%setup -q
%patch0 -p1
%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
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
@ -79,12 +108,14 @@ EOF
%build
export F77=gfortran
autoconf
%configure --enable-shared --enable-threads --disable-static --disable-parallel \
autoreconf -v -f -i -I lib/autoconf
%configure --enable-shared --disable-static \
--enable-threads --disable-parallel \
--includedir="%{_includedir}/mpqc" \
--with-libdirs="-L%{_libdir}/atlas" \
--with-cxx-optflags="$CXXFLAGS" \
--with-cc-optflags="$CFLAGS"
--with-cc-optflags="$CFLAGS" \
--with-libs="-lflexiblas"
sed -i 's|.rpath .libdir||g' bin/sc-config
sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool
sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool
@ -95,7 +126,6 @@ make man1
make man3
%install
rm -rf %{buildroot}
make installroot="%{buildroot}" INSTALL="install -p" install
make installroot="%{buildroot}" INSTALL="install -p" install_devel
# rename some man pages with sc_ prefix
@ -116,15 +146,27 @@ sed -i -e "1,1s,^.*$,#!/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
%clean
rm -rf %{buildroot}
# 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}
%post libs -p /sbin/ldconfig
# 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
%postun libs -p /sbin/ldconfig
%ldconfig_scriptlets libs
%files
%defattr(-,root,root,-)
%doc CHANGES CITATION README
%{_bindir}/mpqc
%{_bindir}/chkmpqcout
@ -141,21 +183,17 @@ rm -rf %{buildroot}
%{_mandir}/man1/molrender*
%files data
%defattr(-,root,root,-)
%{_datadir}/mpqc
%license LICENSE COPYING COPYING.LIB
%files doc
%defattr(-,root,root,-)
%doc doc/html
%doc LICENSE COPYING COPYING.LIB
%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
@ -164,6 +202,171 @@ rm -rf %{buildroot}
%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

View file

@ -1,2 +1 @@
5d74696a11ee9231e8b9078803ffad7e mpqc-2.3.1-mdv-fix-wfn-lib.patch
2f9b4f7487387730d78066a53764f848 mpqc-2.3.1.tar.bz2