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authorYuri Victorovich <yuri@FreeBSD.org>2022-10-04 04:05:49 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-10-04 04:06:22 +0000
commitc8a9968da25a57597a29511b65cc66f78b212096 (patch)
tree8a17907c1e877be3ced7d27d91d9a87922a21dbe
parentf83007151dea80e9f9cf09909f95ff4ea1cbab36 (diff)
downloadports-c8a9968da25a57597a29511b65cc66f78b212096.tar.gz
ports-c8a9968da25a57597a29511b65cc66f78b212096.zip
science/py-atomium: New port: Molecular modeller and file parser
-rw-r--r--science/Makefile1
-rw-r--r--science/py-atomium/Makefile33
-rw-r--r--science/py-atomium/distinfo3
-rw-r--r--science/py-atomium/pkg-descr2
4 files changed, 39 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile
index a05b9a0a20e2..ac5de659d887 100644
--- a/science/Makefile
+++ b/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
diff --git a/science/py-atomium/Makefile b/science/py-atomium/Makefile
new file mode 100644
index 000000000000..8917627c227a
--- /dev/null
+++ b/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>
diff --git a/science/py-atomium/distinfo b/science/py-atomium/distinfo
new file mode 100644
index 000000000000..913297e6bd91
--- /dev/null
+++ b/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
diff --git a/science/py-atomium/pkg-descr b/science/py-atomium/pkg-descr
new file mode 100644
index 000000000000..2be0d2ab7bd1
--- /dev/null
+++ b/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.