Re: git: 60df4485ed2f - main - science/qbox: update 1 _78 6 → 1.79.0

On Sun 06 Sep 17:50, Yuri Victorovich wrote:
> The branch main has been updated by yuri:
> 
> URL: https://cgit.FreeBSD.org/ports/commit/?id=60df4485ed2f3df73eab8b9971d51d489ab621c1
> 
> commit 60df4485ed2f3df73eab8b9971d51d489ab621c1
> Author:     Yuri Victorovich <yuri@FreeBSD.org>
> AuthorDate: 2026-09-06 17:11:25 +0000
> Commit:     Yuri Victorovich <yuri@FreeBSD.org>
> CommitDate: 2026-09-06 17:50:26 +0000
> 
>     science/qbox: update 1_78_6 → 1.79.0
> ---
>  science/qbox/Makefile                             |  2 +-
>  science/qbox/distinfo                             |  6 +++---
>  science/qbox/files/patch-Makefile                 | 23 +++++++++++++++++++++++
>  science/qbox/files/patch-testEnergyFunctional.cpp | 15 +++++++++++++++
>  4 files changed, 42 insertions(+), 4 deletions(-)
> 
> diff --git a/science/qbox/Makefile b/science/qbox/Makefile
> index e7b31f9656d4..e943558a33bd 100644
> --- a/science/qbox/Makefile
> +++ b/science/qbox/Makefile
> @@ -1,6 +1,6 @@
>  PORTNAME=	qbox
>  DISTVERSIONPREFIX=	rel
> -DISTVERSION=	1_78_6
> +DISTVERSION=	1_79_0
>  CATEGORIES=	science
>  
>  MAINTAINER=	yuri@FreeBSD.org
> diff --git a/science/qbox/distinfo b/science/qbox/distinfo
> index 235abfd4b045..fc6dede26996 100644
> --- a/science/qbox/distinfo
> +++ b/science/qbox/distinfo
> @@ -1,3 +1,3 @@
> -TIMESTAMP = 1780558877
> -SHA256 (qboxcode-qbox-public-rel1_78_6_GH0.tar.gz) = 241919d41e1cd2efe59ce85bcbc8da413ebe8e912e5c59ec1a2f9839b594535f
> -SIZE (qboxcode-qbox-public-rel1_78_6_GH0.tar.gz) = 723148
> +TIMESTAMP = 1788676970
> +SHA256 (qboxcode-qbox-public-rel1_79_0_GH0.tar.gz) = 62b0060140d89b66f8a730a169923ac371a38c9a362c0c9750978eaff6e3d683
> +SIZE (qboxcode-qbox-public-rel1_79_0_GH0.tar.gz) = 720322
> diff --git a/science/qbox/files/patch-Makefile b/science/qbox/files/patch-Makefile
> new file mode 100644
> index 000000000000..744af629b205
> --- /dev/null
> +++ b/science/qbox/files/patch-Makefile
> @@ -0,0 +1,23 @@
> +-- Add PlaneConstraint.o to testSampleReader and testEnergyFunctional link lists.
> +-- PlaneConstraint was added in 1.79.0 but its object file was omitted from the
> +-- link lines of these test targets, causing undefined vtable errors.
> +-- See https://github.com/qboxcode/qbox-public/issues/13 (reported)
> 

404, this issue does not exist, I guess this should be issue 11

> +--- Makefile.orig	2026-09-06 07:29:39 UTC
> ++++ Makefile
> +@@ -112,6 +112,7 @@ -include $(DEPS)
> +         sinft.o spline.o UnitCell.o \
> +         Base64Transcoder.o Constraint.o ConstraintSet.o DistanceConstraint.o \
> +         AngleConstraint.o TorsionConstraint.o PositionConstraint.o \
> ++        PlaneConstraint.o \
> +         ExtForceSet.o ExtForce.o PairExtForce.o AtomicExtForce.o \
> +         GlobalExtForce.o sampling.o \
> +         SampleReader.o StructuredDocumentHandler.o \
> +@@ -136,6 +137,7 @@ -include $(DEPS)
> +         GlobalExtForce.o \
> +         ConstraintSet.o Constraint.o DistanceConstraint.o \
> +         AngleConstraint.o TorsionConstraint.o PositionConstraint.o \
> ++        PlaneConstraint.o \
> +         NonLocalPotential.o sampling.o Base64Transcoder.o \
> +         ChargeDensity.o sinft.o spline.o \
> +         XCOperator.o ExchangeOperator.o Bisection.o \
> diff --git a/science/qbox/files/patch-testEnergyFunctional.cpp b/science/qbox/files/patch-testEnergyFunctional.cpp
> new file mode 100644
> index 000000000000..8d328020411f
> --- /dev/null
> +++ b/science/qbox/files/patch-testEnergyFunctional.cpp
> @@ -0,0 +1,15 @@
> +-- Rename s.wf.init() to s.wf.init_coeffs() in testEnergyFunctional.cpp.
> +-- The Wavefunction::init() method was removed/renamed in qbox 1.79.0, causing
> +-- a compile error. Use the replacement init_coeffs() method.
> +-- See https://github.com/qboxcode/qbox-public/issues/12
> +--- testEnergyFunctional.cpp.orig	2026-09-06 07:09:23 UTC
> ++++ testEnergyFunctional.cpp
> +@@ -109,7 +109,7 @@ int main(int argc, char **argv)
> +   s.ctrl.ecuts = 0.0;
> +   if ( MPIdata::onpe0() )
> +     cout << "s.wf.init()" << endl;
> +-  s.wf.init();
> ++  s.wf.init_coeffs();
> +   s.wf.gram();
> +   tm.reset();
> +   tm.start();
>