git: 1e4eb1f53c83 - main - science/{,py-}dftbplus: Update 22.2 → 23.1

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Wed, 12 Jul 2023 03:21:09 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=1e4eb1f53c83cbe07627c99e6e1f69a8eef1b501

commit 1e4eb1f53c83cbe07627c99e6e1f69a8eef1b501
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-07-12 02:57:06 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-07-12 03:21:05 +0000

    science/{,py-}dftbplus: Update 22.2 → 23.1
    
    Reported by:    portscout
---
 science/dftbplus/Makefile    |  7 +++----
 science/dftbplus/distinfo    | 12 +++++-------
 science/dftbplus/pkg-plist   |  5 +++++
 science/py-dftbplus/Makefile |  2 +-
 science/py-dftbplus/distinfo |  6 +++---
 5 files changed, 17 insertions(+), 15 deletions(-)

diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile
index d2b29c52e03f..0654ff7eb91f 100644
--- a/science/dftbplus/Makefile
+++ b/science/dftbplus/Makefile
@@ -1,5 +1,5 @@
 PORTNAME=	dftbplus
-DISTVERSION=	22.2
+DISTVERSION=	23.1
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -29,8 +29,7 @@ USE_GITHUB=	yes
 GH_TUPLE=	\
 		aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \
 		dftbplus:testparams:cd7536f:testparams/external/slakos/origin \
-		dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \
-		grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin
+		dftd4:dftd4:056491b:dftd4_dftd4/external/dftd4/origin
 
 TEST_TARGET=	test
 
@@ -67,7 +66,7 @@ MBD_LIB_DEPENDS=	libmbd.so:science/libmbd
 
 MPIX_DESC=		MPI (Message Passing Interface) support # the MPI option name causes failure in MPI_USES=mpi:openmpi
 MPIX_CMAKE_BOOL=	WITH_MPI
-MPIX_USES=		mpi:openmpi
+MPIX_USES=		mpi:mpich
 MPIX_LIB_DEPENDS=	libmpich.so:net/mpich \
 			libmpifx.so:net/mpifx \
 			libscalapack.so:math/scalapack \
diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo
index 967a8ad38d9f..29a6cb8b1732 100644
--- a/science/dftbplus/distinfo
+++ b/science/dftbplus/distinfo
@@ -1,11 +1,9 @@
-TIMESTAMP = 1685904291
-SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df
-SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024
+TIMESTAMP = 1689128954
+SHA256 (dftbplus-dftbplus-23.1_GH0.tar.gz) = e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345
+SIZE (dftbplus-dftbplus-23.1_GH0.tar.gz) = 5882282
 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141
 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503
 SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3
 SIZE (dftbplus-testparams-cd7536f_GH0.tar.gz) = 24900261
-SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281abb035201ac46501e4968bd974
-SIZE (dftd4-dftd4-1189af7_GH0.tar.gz) = 221077
-SHA256 (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 5b898662131b6a5b976fd45138a6cc2eb87a83c90188bb77823d4014f30f8f57
-SIZE (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 57824
+SHA256 (dftd4-dftd4-056491b_GH0.tar.gz) = 49f2c03a6bf2ad524cf452ba5d210aef86307dd3750a5aa5ee9d2dab8c5f05d8
+SIZE (dftd4-dftd4-056491b_GH0.tar.gz) = 355267
diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist
index 7a79fa133d70..c3644bc5c9b6 100644
--- a/science/dftbplus/pkg-plist
+++ b/science/dftbplus/pkg-plist
@@ -24,6 +24,7 @@ include/dftbplus/modfiles/dftbp_common_atomicrad.mod
 %%MPIX%%include/dftbplus/modfiles/dftbp_common_blacsenv.mod
 include/dftbplus/modfiles/dftbp_common_coherence.mod
 include/dftbplus/modfiles/dftbp_common_constants.mod
+include/dftbplus/modfiles/dftbp_common_envcheck.mod
 include/dftbplus/modfiles/dftbp_common_environment.mod
 include/dftbplus/modfiles/dftbp_common_file.mod
 include/dftbplus/modfiles/dftbp_common_filesystem.mod
@@ -113,6 +114,7 @@ include/dftbplus/modfiles/dftbp_dftbplus_elstattypes.mod
 include/dftbplus/modfiles/dftbp_dftbplus_forcetypes.mod
 include/dftbplus/modfiles/dftbp_dftbplus_hsdhelpers.mod
 include/dftbplus/modfiles/dftbp_dftbplus_initprogram.mod
+include/dftbplus/modfiles/dftbp_dftbplus_input_fileaccess.mod
 include/dftbplus/modfiles/dftbp_dftbplus_input_geoopt.mod
 include/dftbplus/modfiles/dftbp_dftbplus_inputconversion.mod
 include/dftbplus/modfiles/dftbp_dftbplus_inputdata.mod
@@ -150,6 +152,7 @@ include/dftbplus/modfiles/dftbp_extlibs_sdftd3.mod
 include/dftbplus/modfiles/dftbp_extlibs_tblite.mod
 include/dftbplus/modfiles/dftbp_extlibs_xmlf90.mod
 include/dftbplus/modfiles/dftbp_geoopt_conjgrad.mod
+include/dftbplus/modfiles/dftbp_geoopt_deprecated_steepdesc.mod
 include/dftbplus/modfiles/dftbp_geoopt_filter.mod
 include/dftbplus/modfiles/dftbp_geoopt_fire.mod
 include/dftbplus/modfiles/dftbp_geoopt_gdiis.mod
@@ -263,6 +266,8 @@ include/dftbplus/modfiles/dftbp_type_dynneighlist.mod
 include/dftbplus/modfiles/dftbp_type_integral.mod
 include/dftbplus/modfiles/dftbp_type_latpointiter.mod
 include/dftbplus/modfiles/dftbp_type_linkedlist.mod
+include/dftbplus/modfiles/dftbp_type_linkedlistc0.mod
+include/dftbplus/modfiles/dftbp_type_linkedlistc1.mod
 include/dftbplus/modfiles/dftbp_type_linkedlisti0.mod
 include/dftbplus/modfiles/dftbp_type_linkedlisti1.mod
 include/dftbplus/modfiles/dftbp_type_linkedlistlc0.mod
diff --git a/science/py-dftbplus/Makefile b/science/py-dftbplus/Makefile
index d6c8ea083b37..e4b1b46b67ce 100644
--- a/science/py-dftbplus/Makefile
+++ b/science/py-dftbplus/Makefile
@@ -1,5 +1,5 @@
 PORTNAME=	dftbplus
-DISTVERSION=	22.2
+DISTVERSION=	23.1
 CATEGORIES=	science
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
diff --git a/science/py-dftbplus/distinfo b/science/py-dftbplus/distinfo
index 1058ec0a8a67..b4c273cd3b50 100644
--- a/science/py-dftbplus/distinfo
+++ b/science/py-dftbplus/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1685903491
-SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df
-SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024
+TIMESTAMP = 1689131171
+SHA256 (dftbplus-dftbplus-23.1_GH0.tar.gz) = e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345
+SIZE (dftbplus-dftbplus-23.1_GH0.tar.gz) = 5882282