diff --git a/science/Makefile b/science/Makefile index 7f1bde19d29f..183fb939e6cf 100644 --- a/science/Makefile +++ b/science/Makefile @@ -1,438 +1,439 @@ COMMENT = Scientific ports SUBDIR += 2d-rewriter SUBDIR += ALPSCore SUBDIR += ChipmunkPhysics SUBDIR += InsightToolkit SUBDIR += PETSc SUBDIR += R-cran-AMORE SUBDIR += R-cran-DCluster SUBDIR += R-cran-Epi SUBDIR += R-cran-FAdist SUBDIR += R-cran-bayesm SUBDIR += R-cran-cmprsk SUBDIR += R-cran-e1071 SUBDIR += R-cran-eco SUBDIR += R-cran-epicalc SUBDIR += R-cran-etm SUBDIR += R-cran-fastICA SUBDIR += R-cran-kernlab SUBDIR += R-cran-ks SUBDIR += R-cran-snow SUBDIR += R-cran-som SUBDIR += R-cran-udunits2 SUBDIR += abinit SUBDIR += afni SUBDIR += agrum SUBDIR += aircraft-datcom SUBDIR += antioch SUBDIR += apbs SUBDIR += ascent SUBDIR += atompaw SUBDIR += avogadro2 SUBDIR += avogadrolibs SUBDIR += axom SUBDIR += bagel SUBDIR += bddsolve SUBDIR += berkeleygw SUBDIR += bodr SUBDIR += buddy SUBDIR += cantera SUBDIR += cdcl SUBDIR += cdf SUBDIR += cdk SUBDIR += cdo SUBDIR += cgnslib SUBDIR += cgribex SUBDIR += checkmol SUBDIR += chemical-mime-data SUBDIR += chemicalfun SUBDIR += chemps2 SUBDIR += chemtool SUBDIR += chemtool-devel SUBDIR += chimes-calculator SUBDIR += chrono SUBDIR += clhep SUBDIR += clipper SUBDIR += code_saturne SUBDIR += colt SUBDIR += conduit SUBDIR += coordgenlibs SUBDIR += cp2k SUBDIR += cp2k-data SUBDIR += crf++ SUBDIR += csvtk SUBDIR += dakota SUBDIR += dalton SUBDIR += dcl SUBDIR += devisor SUBDIR += dftbplus SUBDIR += dftd4 SUBDIR += dkh SUBDIR += dlib-cpp SUBDIR += drawxtl SUBDIR += dvc SUBDIR += dynare SUBDIR += eccodes SUBDIR += elk SUBDIR += elmerfem SUBDIR += epte SUBDIR += erd SUBDIR += ergo SUBDIR += erkale SUBDIR += erkale-pseudopotentials SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fastjet SUBDIR += fisicalab SUBDIR += fleur SUBDIR += frontistr SUBDIR += fsom SUBDIR += fvcom SUBDIR += fvcom-mpi SUBDIR += gabedit SUBDIR += gamess-us SUBDIR += gbtolib SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp SUBDIR += ghemical SUBDIR += ghmm SUBDIR += gnudatalanguage SUBDIR += gpaw-setups SUBDIR += gramps SUBDIR += grib_api SUBDIR += gromacs SUBDIR += gsmc SUBDIR += gtamsanalyzer SUBDIR += h5utils SUBDIR += h5z-zfp SUBDIR += harminv SUBDIR += hdf SUBDIR += hdf5 SUBDIR += hdf5-110 SUBDIR += hdf5-18 SUBDIR += healpix SUBDIR += helfem SUBDIR += hepmc3 SUBDIR += highfive SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd SUBDIR += jdftx SUBDIR += jmol SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kim-api SUBDIR += kplib SUBDIR += kst2 SUBDIR += lammps SUBDIR += lamprop SUBDIR += latte SUBDIR += libaec SUBDIR += libccp4 SUBDIR += libcint SUBDIR += libctl SUBDIR += libecpint SUBDIR += libefp SUBDIR += libgeodecomp SUBDIR += libgetar SUBDIR += libghemical SUBDIR += libgridxc SUBDIR += libint SUBDIR += libint2 SUBDIR += libkml SUBDIR += liblinear SUBDIR += libmbd SUBDIR += libmsym SUBDIR += libnegf SUBDIR += liboglappth SUBDIR += libquantum SUBDIR += libssm SUBDIR += libsvm SUBDIR += libsvm-python SUBDIR += libtensorflow1 SUBDIR += libvdwxc SUBDIR += libxc SUBDIR += liggghts SUBDIR += linux-zotero SUBDIR += luscus SUBDIR += madness SUBDIR += maeparser SUBDIR += massxpert SUBDIR += mbdyn SUBDIR += mcstas SUBDIR += mcstas-comps SUBDIR += mctc-lib SUBDIR += mcxtrace SUBDIR += mcxtrace-comps SUBDIR += mdynamix SUBDIR += medit SUBDIR += meep SUBDIR += metaphysicl SUBDIR += minc2 SUBDIR += mmdb2 SUBDIR += mmtf-cpp SUBDIR += mol2ps SUBDIR += molgif SUBDIR += molscript SUBDIR += molsketch SUBDIR += mopac SUBDIR += mpb SUBDIR += mpqc SUBDIR += msms SUBDIR += mstore SUBDIR += multicharge SUBDIR += multiwfn SUBDIR += namd SUBDIR += nest SUBDIR += netcdf SUBDIR += netcdf-cxx SUBDIR += netcdf-fortran SUBDIR += nifticlib SUBDIR += nwchem SUBDIR += nwchem-data SUBDIR += octopus SUBDIR += openbabel SUBDIR += openems SUBDIR += openkim-models SUBDIR += openmc SUBDIR += openmolcas SUBDIR += openmx SUBDIR += opensim-core SUBDIR += opensph SUBDIR += opsin SUBDIR += orthanc SUBDIR += orthanc-dicomweb SUBDIR += orthanc-mysql SUBDIR += orthanc-postgresql SUBDIR += orthanc-webviewer SUBDIR += p5-Algorithm-SVMLight SUBDIR += p5-Chemistry-3DBuilder SUBDIR += p5-Chemistry-Bond-Find SUBDIR += p5-Chemistry-Canonicalize SUBDIR += p5-Chemistry-Elements SUBDIR += p5-Chemistry-File-MDLMol SUBDIR += p5-Chemistry-File-Mopac SUBDIR += p5-Chemistry-File-PDB SUBDIR += p5-Chemistry-File-SLN SUBDIR += p5-Chemistry-File-SMARTS SUBDIR += p5-Chemistry-File-SMILES SUBDIR += p5-Chemistry-File-VRML SUBDIR += p5-Chemistry-File-XYZ SUBDIR += p5-Chemistry-FormulaPattern SUBDIR += p5-Chemistry-InternalCoords SUBDIR += p5-Chemistry-Isotope SUBDIR += p5-Chemistry-MacroMol SUBDIR += p5-Chemistry-MidasPattern SUBDIR += p5-Chemistry-Mok SUBDIR += p5-Chemistry-Mol SUBDIR += p5-Chemistry-Pattern SUBDIR += p5-Chemistry-Reaction SUBDIR += p5-Chemistry-Ring SUBDIR += p5-Geo-BUFR SUBDIR += p5-Geo-Coordinates-Converter SUBDIR += p5-Geo-Coordinates-Converter-iArea SUBDIR += p5-Geo-WebService-Elevation-USGS SUBDIR += p5-Mcstas-Tools SUBDIR += p5-PerlMol SUBDIR += p5-Physics-Unit SUBDIR += packmol SUBDIR += pagmo2 SUBDIR += paje SUBDIR += paraview SUBDIR += pastix SUBDIR += pcmsolver SUBDIR += phonopy SUBDIR += plumed SUBDIR += pnetcdf SUBDIR += precice SUBDIR += pulseview SUBDIR += py-DendroPy SUBDIR += py-GPy SUBDIR += py-GPyOpt SUBDIR += py-MDAnalysis SUBDIR += py-MDAnalysisTests SUBDIR += py-OpenFermion SUBDIR += py-OpenMC SUBDIR += py-PubChemPy SUBDIR += py-PyFR SUBDIR += py-PyNE SUBDIR += py-SimpleSpectral SUBDIR += py-abipy SUBDIR += py-access SUBDIR += py-asap3 SUBDIR += py-asdf SUBDIR += py-asdf-standard SUBDIR += py-asdf-transform-schemas SUBDIR += py-ase SUBDIR += py-avogadrolibs SUBDIR += py-cdo SUBDIR += py-chainer SUBDIR += py-chainer-chemistry SUBDIR += py-chempy SUBDIR += py-cirq-aqt SUBDIR += py-cirq-core SUBDIR += py-cirq-google SUBDIR += py-cirq-ionq SUBDIR += py-cirq-pasqal SUBDIR += py-cirq-rigetti SUBDIR += py-coards SUBDIR += py-dipy SUBDIR += py-dlib SUBDIR += py-eccodes SUBDIR += py-esda SUBDIR += py-fresnel SUBDIR += py-geolinks SUBDIR += py-geomet SUBDIR += py-geometer SUBDIR += py-geometric SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5json SUBDIR += py-h5py SUBDIR += py-hiphive SUBDIR += py-hoomd-blue SUBDIR += py-inequality SUBDIR += py-jupyter_jsmol SUBDIR += py-kim-query SUBDIR += py-kinematics SUBDIR += py-kliff SUBDIR += py-kpLib SUBDIR += py-liac-arff SUBDIR += py-libgetar SUBDIR += py-libpysal SUBDIR += py-lifelines SUBDIR += py-mdp SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-moltemplate SUBDIR += py-netCDF4 SUBDIR += py-netcdf-flattener SUBDIR += py-nibabel SUBDIR += py-nilearn SUBDIR += py-obspy SUBDIR += py-oddt SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-paramz SUBDIR += py-phono3py SUBDIR += py-phonopy SUBDIR += py-pupynere SUBDIR += py-py3Dmol SUBDIR += py-pyaixi SUBDIR += py-pyberny SUBDIR += py-pycsw SUBDIR += py-pydicom SUBDIR += py-pygeodesy SUBDIR += py-pygeometa SUBDIR += py-pygmo2 SUBDIR += py-pyked SUBDIR += py-pymatgen SUBDIR += py-pymbd SUBDIR += py-pymol SUBDIR += py-pyosf SUBDIR += py-pyprecice SUBDIR += py-pysal SUBDIR += py-pyscf SUBDIR += py-pyteomics SUBDIR += py-qcelemental SUBDIR += py-qcengine SUBDIR += py-qiskit 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 SUBDIR += py-quantities SUBDIR += py-rmf SUBDIR += py-rmsd SUBDIR += py-ruffus SUBDIR += py-scikit-fuzzy SUBDIR += py-scikit-learn SUBDIR += py-scikit-optimize SUBDIR += py-scikit-sparse SUBDIR += py-scimath SUBDIR += py-scipy SUBDIR += py-scoria SUBDIR += py-segregation SUBDIR += py-segyio SUBDIR += py-sklearn-pandas SUBDIR += py-skrebate SUBDIR += py-spaghetti SUBDIR += py-spglib SUBDIR += py-tensorflow SUBDIR += py-thewalrus SUBDIR += py-tobler SUBDIR += py-trainstation SUBDIR += py-tweedledum SUBDIR += py-veusz SUBDIR += pybrain SUBDIR += pynn SUBDIR += q SUBDIR += qbox SUBDIR += qcl SUBDIR += qiskit-aer SUBDIR += qmcpack SUBDIR += quantum-espresso SUBDIR += quantum-espresso-pseudopotentials SUBDIR += quantum-jet SUBDIR += qwalk SUBDIR += rdkit SUBDIR += rmf SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-rgeo SUBDIR += rubygem-rgeo-geojson SUBDIR += rubygem-rgeo-proj4 SUBDIR += rubygem-rgeo-shapefile SUBDIR += rubygem-ruby-dcl SUBDIR += rubygem-ruby-netcdf SUBDIR += scidavis SUBDIR += segyio SUBDIR += shelxle SUBDIR += siconos SUBDIR += siesta SUBDIR += sigrok-cli SUBDIR += sigrok-firmware SUBDIR += sigrok-firmware-fx2lafw SUBDIR += sigrok-firmware-utils SUBDIR += silo SUBDIR += simbody SUBDIR += simgrid SUBDIR += simint SUBDIR += simlib SUBDIR += simple-dftd3 SUBDIR += simsmith SUBDIR += smoldyn SUBDIR += sparta SUBDIR += spglib SUBDIR += step SUBDIR += svmlight SUBDIR += tblite SUBDIR += teem SUBDIR += tfel SUBDIR += tfel-edf SUBDIR += thermofun SUBDIR += tinker SUBDIR += trilinos SUBDIR += tweedledum SUBDIR += udunits SUBDIR += ukrmol+ SUBDIR += v_sim SUBDIR += vipster SUBDIR += vmd SUBDIR += voro++ SUBDIR += votca SUBDIR += wannier90 SUBDIR += wwplot SUBDIR += wxmacmolplt SUBDIR += xcfun SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xtb SUBDIR += yoda SUBDIR += zotero .include 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 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 @@ -1,33 +1,35 @@ PORTNAME= qiskit DISTVERSION= 0.37.1-4 -PORTREVISION= 1 +PORTREVISION= 2 DISTVERSIONSUFFIX= -gf178fcc98 CATEGORIES= science python # quantum-computing MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Qiskit meta-package: SDK for working with quantum computers LICENSE= BSD2CLAUSE # required submodules PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}qiskit-aer>0:science/py-qiskit-aer@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}qiskit-terra>0:science/py-qiskit-terra@${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 USE_GITHUB= yes GH_ACCOUNT= Qiskit NO_ARCH= yes .include