Date: Tue, 9 Aug 2022 21:24:50 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 713541e233d6 - main - science/py-qiskit-nature: New port: Natural science submodule for Quiskit framework for quantum computing Message-ID: <202208092124.279LOop5045096@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=713541e233d6c0bc5f706e550b5c6144840bed79 commit 713541e233d6c0bc5f706e550b5c6144840bed79 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-08-09 21:24:07 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-08-09 21:24:47 +0000 science/py-qiskit-nature: New port: Natural science submodule for Quiskit framework for quantum computing --- science/Makefile | 1 + science/py-qiskit-nature/Makefile | 46 ++++++++++++++++++++++++++++++++++++++ science/py-qiskit-nature/distinfo | 3 +++ science/py-qiskit-nature/pkg-descr | 23 +++++++++++++++++++ science/py-qiskit/Makefile | 10 +++++---- 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
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