science/py-qiskit-nature: New port: Natural science submodule for Quiskit framework for quantum computing

5 files changed, 79 insertions, 4 deletions

diff --git a/science/Makefile b/science/Makefile
index 7f1bde19d29f..183fb939e6cf 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -342,6 +342,7 @@
     SUBDIR += py-qiskit-aer
     SUBDIR += py-qiskit-ibm-provider
     SUBDIR += py-qiskit-ibmq-provider
+    SUBDIR += py-qiskit-nature
     SUBDIR += py-qiskit-optimization
     SUBDIR += py-qiskit-terra
     SUBDIR += py-qspin
diff --git a/science/py-qiskit-nature/Makefile b/science/py-qiskit-nature/Makefile
new file mode 100644
index 000000000000..9ac7f26270ef
--- /dev/null
+++ b/science/py-qiskit-nature/Makefile
@@ -0,0 +1,46 @@
+PORTNAME=	qiskit-nature
+DISTVERSION=	0.4.0-29
+DISTVERSIONSUFFIX=	-gfaacc94
+CATEGORIES=	science python # quantum-computing, quantum-chemistry
+#MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Natural science submodule for Quiskit framework for quantum computing
+
+LICENSE=	APACHE20
+LICENSE_FILE=	${WRKSRC}/LICENSE.txt
+
+PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+		${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}psutil>=5:sysutils/py-psutil@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}qiskit-terra>=0.20.0:science/py-qiskit-terra@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}rustworkx>=0.10.1:math/py-rustworkx@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}scikit-learn>=0.20.0:science/py-scikit-learn@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}scipy>=1.4:science/py-scipy@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}typing-extensions>0:devel/py-typing-extensions@${PY_FLAVOR}
+QC_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR} # quantum-chemistry drivers, other supported drivers are PyQuante, PSI4
+BUILD_DEPENDS=	${PY_DEPENDS}
+RUN_DEPENDS=	${PY_DEPENDS} \
+		${QC_DEPENDS}
+
+USES=		python:3.7+
+USE_PYTHON=	distutils autoplist pytest # several tests fail with "No module named 'threadpoolctl'", see https://reviews.freebsd.org/D35513
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	Qiskit
+
+NO_ARCH=	yes
+
+POST_PLIST=	fix-plist
+
+post-patch: # project was renamed, see https://github.com/Qiskit/rustworkx/issues/656
+	@${FIND} ${WRKSRC} -name "*.py" | ${XARGS} ${REINPLACE_CMD} -i '' -e 's|retworkx|rustworkx|'
+
+post-install: # installs many binaries accessing commercial Gaussian software not available on FreeBSD, see https://github.com/Qiskit/qiskit-nature/issues/778
+	@${FIND} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} -name "qcmatrixio.cpython-*.so" -delete
+
+fix-plist: # see post-install
+	@${REINPLACE_CMD} -e "s|.*/qcmatrixio\.cpython-.*\.so$$||" ${TMPPLIST}
+
+.include <bsd.port.mk>
diff --git a/science/py-qiskit-nature/distinfo b/science/py-qiskit-nature/distinfo
new file mode 100644
index 000000000000..d89f65e3b30c
--- /dev/null
+++ b/science/py-qiskit-nature/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1660075414
+SHA256 (Qiskit-qiskit-nature-0.4.0-29-gfaacc94_GH0.tar.gz) = 6a189b5729ceb703ae8d805aea880f6441b86aec427f91818de0be3b3461868c
+SIZE (Qiskit-qiskit-nature-0.4.0-29-gfaacc94_GH0.tar.gz) = 4678066
diff --git a/science/py-qiskit-nature/pkg-descr b/science/py-qiskit-nature/pkg-descr
new file mode 100644
index 000000000000..36cdb1b40940
--- /dev/null
+++ b/science/py-qiskit-nature/pkg-descr
@@ -0,0 +1,23 @@
+Qiskit [quiss-kit] is an open-source SDK for working with quantum computers
+at the level of pulses, circuits, and application modules.
+
+Qiskit Nature is one of Qiskit components. Qiskit Nature is an open-source
+framework which supports solving quantum mechanical natural science problems
+using quantum computing algorithms. This includes finding ground and excited
+states of electronic and vibrational structure problems, measuring the dipole
+moments of molecular systems, solving the Ising and Fermi-Hubbard models on
+lattices, and much more.
+
+The code comprises chemistry drivers, which when provided with a molecular
+configuration will return one- and two-body integrals as well as other data that
+is efficiently computed classically. This output data from a driver can then be
+used as input in Qiskit Nature that contains logic which is able to translate
+this into a form that is suitable for quantum algorithms.
+
+For the solution of electronic structure problems, the problem Hamiltonian is
+first expressed in the second quantization formalism, comprising fermionic
+excitation and annihilation operators. These can then be mapped to the qubit
+formalism using a variety of mappings such as Jordan-Wigner, Parity, and more,
+in readiness for the quantum computation.
+
+WWW: https://qiskit.org/
diff --git a/science/py-qiskit/Makefile b/science/py-qiskit/Makefile
index 5ca42cd04fbd..d30fa0af83c1 100644
--- a/science/py-qiskit/Makefile
+++ b/science/py-qiskit/Makefile
@@ -1,6 +1,6 @@
 PORTNAME=	qiskit
 DISTVERSION=	0.37.1-4
-PORTREVISION=	1
+PORTREVISION=	2
 DISTVERSIONSUFFIX=	-gf178fcc98
 CATEGORIES=	science python # quantum-computing
 MASTER_SITES=	CHEESESHOP
@@ -16,11 +16,13 @@ PY_DEPENDS=	${PYTHON_PKGNAMEPREFIX}qiskit-aer>0:science/py-qiskit-aer@${PY_FLAVO
 		${PYTHON_PKGNAMEPREFIX}qiskit-terra>0:science/py-qiskit-terra@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}qiskit-ibmq-provider>0:science/py-qiskit-ibmq-provider@${PY_FLAVOR}
 # optional submodules (list: https://github.com/Qiskit/qiskit#optional-components)
-PY_DEPENDS+=	${PYTHON_PKGNAMEPREFIX}qiskit-optimization>0:science/py-qiskit-optimization@${PY_FLAVOR} \
-		${PYTHON_PKGNAMEPREFIX}qiskit-machine-learning>0:misc/py-qiskit-machine-learning@${PY_FLAVOR}
+OPT_DEPENDS=	${PYTHON_PKGNAMEPREFIX}qiskit-optimization>0:science/py-qiskit-optimization@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}qiskit-machine-learning>0:misc/py-qiskit-machine-learning@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}qiskit-nature>0:science/py-qiskit-nature@${PY_FLAVOR}
 
 BUILD_DEPENDS=	${PY_DEPENDS}
-RUN_DEPENDS=	${PY_DEPENDS}
+RUN_DEPENDS=	${PY_DEPENDS} \
+		${OPT_DEPENDS}
 
 USES=		python:3.7+
 USE_PYTHON=	distutils autoplist