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No commits in common. "rawhide" and "f30" have entirely different histories.
4 changed files with 16 additions and 290 deletions
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@ -1,74 +0,0 @@
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diff --git a/src/lib/math/isosurf/implicit.c b/src/lib/math/isosurf/implicit.c
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index c02a0e1..bf37f5c 100644
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--- a/src/lib/math/isosurf/implicit.c
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+++ b/src/lib/math/isosurf/implicit.c
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@@ -124,8 +124,8 @@ typedef struct intlists { /* list of list of integers */
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} INTLISTS;
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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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-
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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);
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static int setcenter(CENTERLIST *table[], int, int, int);
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static int dotet (CUBE*, int, int, int, int, PROCESS*);
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@@ -231,7 +229,7 @@ VERTICES vertices;
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main ()
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{
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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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char *polygonize (function, size, bounds, x, y, z, triproc, mode)
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-double (*function)(), size, x, y, z;
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-int bounds, (*triproc)(), mode;
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+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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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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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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{
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int i = 0;
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@ -1,91 +0,0 @@
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc b/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc
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index 2b45d3b..a25e5f9 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc
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+++ b/src/lib/chemistry/qc/mbptr12/transform_ijxy.cc
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@@ -174,7 +174,7 @@ TwoBodyMOIntsTransform_ijxy::init_acc()
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}
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void
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-TwoBodyMOIntsTransform_ijxy::check_int_symm(double threshold) const throw (ProgrammingError)
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+TwoBodyMOIntsTransform_ijxy::check_int_symm(double threshold) const /*throw (ProgrammingError)*/
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{
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Ref<R12IntsAcc> iacc = ints_acc();
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if (!iacc->is_committed())
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_ijxy.h b/src/lib/chemistry/qc/mbptr12/transform_ijxy.h
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index 3407cb3..ecb61c6 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_ijxy.h
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+++ 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)*/;
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};
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}
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc b/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc
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index ccb8d45..43c2fb6 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc
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+++ b/src/lib/chemistry/qc/mbptr12/transform_ikjy.cc
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@@ -175,7 +175,7 @@ TwoBodyMOIntsTransform_ikjy::init_acc()
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}
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void
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-TwoBodyMOIntsTransform_ikjy::check_int_symm(double threshold) const throw (ProgrammingError)
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+TwoBodyMOIntsTransform_ikjy::check_int_symm(double threshold) const /*throw (ProgrammingError)*/
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{
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Ref<R12IntsAcc> iacc = ints_acc();
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if (!iacc->is_committed())
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_ikjy.h b/src/lib/chemistry/qc/mbptr12/transform_ikjy.h
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index 5697813..4be38e4 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_ikjy.h
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+++ b/src/lib/chemistry/qc/mbptr12/transform_ikjy.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)*/;
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};
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}
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc b/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc
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index 2548296..b4f08cd 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc
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+++ b/src/lib/chemistry/qc/mbptr12/transform_ixjy.cc
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@@ -182,7 +182,7 @@ TwoBodyMOIntsTransform_ixjy::init_acc()
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}
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void
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-TwoBodyMOIntsTransform_ixjy::check_int_symm(double threshold) const throw (ProgrammingError)
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+TwoBodyMOIntsTransform_ixjy::check_int_symm(double threshold) const /*throw (ProgrammingError)*/
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{
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Ref<R12IntsAcc> iacc = ints_acc();
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if (!iacc->is_committed())
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_ixjy.h b/src/lib/chemistry/qc/mbptr12/transform_ixjy.h
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index 8fda231..a10e4ef 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_ixjy.h
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+++ b/src/lib/chemistry/qc/mbptr12/transform_ixjy.h
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@@ -71,7 +71,7 @@ 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)*/;
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};
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}
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diff --git a/src/lib/chemistry/qc/mbptr12/transform_tbint.h b/src/lib/chemistry/qc/mbptr12/transform_tbint.h
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index 731a53c..57e4e19 100644
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--- a/src/lib/chemistry/qc/mbptr12/transform_tbint.h
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+++ b/src/lib/chemistry/qc/mbptr12/transform_tbint.h
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@@ -196,7 +196,7 @@ public:
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/// Computes transformed integrals
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virtual void compute() = 0;
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/// Check symmetry of transformed integrals
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- virtual void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError) =0;
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+ virtual void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const /*throw (ProgrammingError)*/ =0;
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/// Make the transform obsolete. Next call to compute() will recompute
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virtual void obsolete();
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@ -1,29 +0,0 @@
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--- mpqc-2.3.1/src/lib/util/state/state_text.cc.cpp20 2002-10-11 04:58:21.000000000 +0900
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+++ mpqc-2.3.1/src/lib/util/state/state_text.cc 2026-01-15 14:40:20.392566622 +0900
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@@ -138,6 +138,7 @@ StateInText::no_array()
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///////////////////////////////////////////////////////////////////////
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+/*
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int
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StateInText::read(char*s)
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{
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@@ -149,6 +150,7 @@ StateInText::read(char*s)
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}
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return strlen(s)+1;
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}
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+*/
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int
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StateInText::read(unsigned int&i)
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--- mpqc-2.3.1/src/lib/util/state/state_text.h.cpp20 2002-04-03 15:44:40.000000000 +0900
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+++ mpqc-2.3.1/src/lib/util/state/state_text.h 2026-01-15 14:40:28.004235129 +0900
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@@ -94,7 +94,7 @@ class StateInText: public StateInFile {
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void no_newline();
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void no_array();
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- int read(char*);
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+ /* int read(char*); */
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int read(unsigned int&);
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int read(int&);
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int read(float&);
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112
mpqc.spec
112
mpqc.spec
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@ -1,9 +1,8 @@
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|||
Name: mpqc
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||||
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+
|
||||
Release: 43%{?dist}
|
||||
License: GPLv2+ and LGPLv2+
|
||||
URL: http://www.mpqc.org/
|
||||
Source0: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2
|
||||
Source1: bash-script-noarch
|
||||
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@ -11,22 +10,12 @@ 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: desktop-file-utils
|
||||
BuildRequires: gcc-gfortran perl-generators
|
||||
BuildRequires: doxygen
|
||||
BuildRequires: /usr/bin/wish
|
||||
BuildRequires: libint-devel
|
||||
BuildRequires: flexiblas-devel
|
||||
BuildRequires: gcc-gfortran perl-generators tk doxygen
|
||||
BuildRequires: libint-devel atlas-devel
|
||||
|
||||
%description
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||||
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
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@ -74,13 +63,9 @@ based on mpqc computational chemistry package from Sandia Labs.
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|
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%prep
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%setup -q
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||||
%patch -P0 -p1
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||||
%patch -P1 -p1
|
||||
%patch -P2 -p1 -b .cpp11
|
||||
%patch -P3 -p1 -b .c23
|
||||
%patch -P4 -p1 -b .cpp17
|
||||
%patch -P5 -p1 -b .cpp20
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||||
|
||||
%patch0 -p1
|
||||
%patch1 -p1
|
||||
%patch2 -p1 -b .cpp11
|
||||
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
|
||||
|
|
@ -90,8 +75,6 @@ sed -i -r -e 's/AC_DEFINE_UNQUOTED\(([^,]*),([^)]*)\)/AC_DEFINE_UNQUOTED([\1],\2
|
|||
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
|
||||
|
|
@ -110,12 +93,20 @@ EOF
|
|||
export F77=gfortran
|
||||
autoreconf -v -f -i -I lib/autoconf
|
||||
|
||||
# Libraries to use
|
||||
%if 0%{?fedora} > 20
|
||||
lapacklib="-L%{_libdir}/atlas -ltatlas"
|
||||
%else
|
||||
lapacklib="-L%{_libdir}/atlas -llapack -lf77blas -latlas"
|
||||
%endif
|
||||
|
||||
%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-libs="-lflexiblas"
|
||||
--with-libs="$lapacklib"
|
||||
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
|
||||
|
|
@ -202,77 +193,6 @@ 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
|
||||
|
||||
|
|
|
|||
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Add table
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Reference in a new issue