science/py-atomium: New port: Molecular modeller and file parser

science/Makefile

@@ -277,6 +277,7 @@
     SUBDIR += py-asdf-standard
     SUBDIR += py-asdf-transform-schemas
     SUBDIR += py-ase
+    SUBDIR += py-atomium
     SUBDIR += py-avogadrolibs
     SUBDIR += py-cdo
     SUBDIR += py-chainer

science/py-atomium/Makefile

@@ -0,0 +1,33 @@
+PORTNAME=	atomium
+DISTVERSIONPREFIX=	v
+DISTVERSION=	1.0.11
+CATEGORIES=	science biology python
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Molecular modeller and file parser
+WWW=		https://atomium.bio/
+
+LICENSE=	MIT
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}coveralls>0:devel/py-coveralls@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}msgpack>=0.6.1:devel/py-msgpack@${PY_FLAVOR} \
+		${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}paramiko>0:security/py-paramiko@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}requests>0:www/py-requests@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}rmsd>0:science/py-rmsd@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}sphinx>0:textproc/py-sphinx@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}sphinx_rtd_theme>0:textproc/py-sphinx_rtd_theme@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}tqdm>0:misc/py-tqdm@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}valerius>=0.2:biology/py-valerius@${PY_FLAVOR}
+BUILD_DEPENDS=	${PY_DEPENDS}
+RUN_DEPENDS=	${PY_DEPENDS}
+
+USES=		python
+USE_PYTHON=	distutils autoplist pytest
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	samirelanduk
+
+.include <bsd.port.mk>

science/py-atomium/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1664851734
+SHA256 (samirelanduk-atomium-v1.0.11_GH0.tar.gz) = f26fec07ab7777032e2f829e4338021543f5ccbd76f59dc47c12decc9b1ebe88
+SIZE (samirelanduk-atomium-v1.0.11_GH0.tar.gz) = 21454532

science/py-atomium/pkg-descr

@@ -0,0 +1,2 @@
+atomium is a molecular modeller and file parser, capable of reading from and
+writing to .pdb, .cif and .mmtf files.