science/py-mrchem: New port: MultiResolution Chemistry

6 files changed, 100 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index c678e890407a..e83a8b47770c 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -341,6 +341,7 @@
     SUBDIR += py-mmtf-python
     SUBDIR += py-molmod
     SUBDIR += py-moltemplate
+    SUBDIR += py-mrchem
     SUBDIR += py-netCDF4
     SUBDIR += py-netcdf-flattener
     SUBDIR += py-nibabel
diff --git a/science/py-mrchem/Makefile b/science/py-mrchem/Makefile
new file mode 100644
index 000000000000..5520349d83da
--- /dev/null
+++ b/science/py-mrchem/Makefile
@@ -0,0 +1,38 @@
+PORTNAME=	mrchem
+DISTVERSIONPREFIX=	v
+DISTVERSION=	1.1.0.20221026
+CATEGORIES=	science python # chemistry
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	MultiResolution Chemistry
+WWW=		https://github.com/MRChemSoft/mrchem
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/../LICENSE
+
+RUN_DEPENDS=	mrchem>0:science/mrchem
+
+USES=		cmake python shebangfix
+USE_PYTHON=	concurrent flavors
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	MRChemSoft
+GH_TAGNAME=	40042fd7
+
+SHEBANG_FILES=	mrchem.in ../tests/*/test
+
+WRKSRC_SUBDIR=	python
+
+NO_ARCH=	yes
+
+CMAKE_ARGS=	-DPython3_EXECUTABLE=${PYTHON_CMD} \
+		-DCMAKE_INSTALL_BINDIR=bin \
+		-DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;}
+
+post-install:
+	@${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs
+
+# tests should be run in science/mrchem
+
+.include <bsd.port.mk>
diff --git a/science/py-mrchem/distinfo b/science/py-mrchem/distinfo
new file mode 100644
index 000000000000..3a6d681c32ed
--- /dev/null
+++ b/science/py-mrchem/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1668465270
+SHA256 (MRChemSoft-mrchem-v1.1.0.20221026-40042fd7_GH0.tar.gz) = 8d6d9b50476b44f338b2fd5120113c68181f57949c1d75bfdd151de4802d62a6
+SIZE (MRChemSoft-mrchem-v1.1.0.20221026-40042fd7_GH0.tar.gz) = 4232434
diff --git a/science/py-mrchem/files/patch-CMakeLists.txt b/science/py-mrchem/files/patch-CMakeLists.txt
new file mode 100644
index 000000000000..21ac90c28839
--- /dev/null
+++ b/science/py-mrchem/files/patch-CMakeLists.txt
@@ -0,0 +1,18 @@
+--- CMakeLists.txt.orig	2022-11-14 23:38:18 UTC
++++ CMakeLists.txt
+@@ -1,3 +1,6 @@
++cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
++project(MRChem LANGUAGES CXX)
++
+ find_package(Python3 COMPONENTS Interpreter REQUIRED)
+ 
+ if("${Python3_VERSION_MAJOR}.${Python3_VERSION_MINOR}" VERSION_LESS 3.6)
+@@ -40,7 +43,7 @@ add_custom_target(mrchem-python
+   COMMENT
+     "Copy ${CMAKE_CURRENT_LIST_DIR}/mrchem to ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}"
+   )
+-add_dependencies(mrchem.x mrchem-python)
++#add_dependencies(mrchem-python)
+ 
+ # configure config.py.in
+ configure_file(
diff --git a/science/py-mrchem/pkg-descr b/science/py-mrchem/pkg-descr
new file mode 100644
index 000000000000..5ff3580ec468
--- /dev/null
+++ b/science/py-mrchem/pkg-descr
@@ -0,0 +1,6 @@
+MRChem is a numerical real-space code for molecular electronic structure
+calculations within the self-consistent field (SCF) approximations of quantum
+chemistry (Hartree-Fock and Density Functional Theory).
+
+The code is being developed at the Hylleraas Centre for Quantum Molecular
+Sciences at UiT - The Arctic University of Norway.
diff --git a/science/py-mrchem/pkg-plist b/science/py-mrchem/pkg-plist
new file mode 100644
index 000000000000..1a5af8c33004
--- /dev/null
+++ b/science/py-mrchem/pkg-plist
@@ -0,0 +1,34 @@
+bin/mrchem
+%%PYTHON_SITELIBDIR%%/mrchem/CUBEparser.py
+%%PYTHON_SITELIBDIR%%/mrchem/__init__.py
+%%PYTHON_SITELIBDIR%%/mrchem/api.py
+%%PYTHON_SITELIBDIR%%/mrchem/cli.py
+%%PYTHON_SITELIBDIR%%/mrchem/config.py
+%%PYTHON_SITELIBDIR%%/mrchem/helpers.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/__init__.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/api.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/cli.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/atoms.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/exceptions.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/getkw.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/lexer.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/__init__.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/actions.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/common.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/core.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/exceptions.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/helpers.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/results.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/testing.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/unicode.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/util.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/types.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/utils.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation_plumbing.py
+%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/views.py
+%%PYTHON_SITELIBDIR%%/mrchem/periodictable.py
+%%PYTHON_SITELIBDIR%%/mrchem/physical_constants.py
+%%PYTHON_SITELIBDIR%%/mrchem/update_input_parser.py
+%%PYTHON_SITELIBDIR%%/mrchem/validators.py