Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
conda install psi4 -c psi4.@ramis, @jwaldrop107, @obrien951, @dsirianni, @Dpgibney, @derekmetcalf, @alenaizan, @susilehtola, @tovestra, @jeffschriber, @zachglick, @maxscheurer, @chapincavender, @PhillCli, @mdamer, @katrinleinweber, @mfherbst, @edeprince3, @konpat, @kcpearce, @Icyyork, @timostrunk, @shivupa, @taylor-a-barnes, @shannonhouck, @bennybp, @tomspur, @jgonthier, @sjrl, @kis-gergely-dzsi, @ferchault, @andyj10224, @psi-rking, @SimonBoothroyd, @yxie326, @VHchavez, @nlk36701, @edeustua, @leeping, @mquevill, @lazaroid, @sgoodlett
MemJK algorithm. By not having to shunt range-separated functionals to DiskJK even when they'd fit in memory, 30-40% performance improvements seen (#1749)See section at https://github.com/psi4/psi4/issues/1562#issue-416040173 that won't fit here.
See section at https://github.com/psi4/psi4/issues/1562#issue-416040173 that won't fit here.
psi4 --json output to tmpfile.NBOWriter that make all previous Psi-generated NBO files suspect.np.read in psi4.core.Wavefunction deserialization. This is needed for Psi4 to work with NumPy >=1.16.3, when the pickle-loading-default changed.run_json encounters error. set_options can be used for local options, e.g., set_options({'scf__d_convergence': 8}).qcschema_[in|out]put, use dtype=2 Molecule in schema, move psi4:qcvars to extras/qcvars.libderiv/libderiv.h like everyone else, not libint/libderiv.h.CFOUR ERROR CODE and DROPMO formatting for Cfour interface.dftd3 package has been rebuilt (conda update dftd3 -c psi4) to not segfault on Windows WSL and some Linux architectures.cbs() previously wasn't stashing options correctly.cphf_tasks needed for psi4numpy polarizability.Wavefunction.to_file/from_file (#1304).conda install psi4 -c psi4.conda install psi4=1.2 libint=1.2.1=h87b9b30_4 -c psi4 (#1533)FRONTIER_ORBITALS and DUAL_DESCRIPTOR quantities.molecule {...} will take xyz (element symbol or atomic number) or psi4 formats. docs
1 3\n-- before any fragments.freeze_core {1,2,...} (#1350).clang-tidy was run for several transformations.EFP_POL, QMEFP_POL, EFP_POL_DAMPING, all POL --> IND
cbs(...) calls --> energy(cbs, ...)
doublet, triplet, create, horzcat, vertcat and the blocked matrix "new" and "delete" are now free functions, rather than static methods in Matrix. Also, create for Vector a free function now (#1447).Wavefunction.reference_energy() --> Wavefunction.energy() in keeping with grad/hess (#1445).Wavefunction.frequencies member data and getter/setter. getter now reads off the py-side member data. setter will go away entirely (#1445). More deprecations in (#1394).pytest-xdist. Known that final exit won't be clean.get_variable.findif is now "metadata"-based to allow for greater serialization (#1289).dpd.gbl has been removed (#1254).pthreads has been removed from Psi4 (shall not return, #1199).[GiB] (#1097, ...)core.Molecule.EFP, not Process::environment.EFP (#953).from_string, from_arrays, or from_dict (#953).PSI_API for plugins (#1400).core electron counts (#1109).DF_FITTING_CONDITION; the default value is now 1e-10 in line with what was actually used by the code before.core.Matrix (#1383).Advertised Version: 1.2.1 Continuous Version: 1.2.1 Release Date: 24 July 2018 Documentation: http://psicode.org/psi4manual/1.2/ Availability: Public, GitHub source, CMake build, Conda binary installers
SCF_TYPE=MEM_DF that wasn't switching between in-core and disk correctly for SAPT (direct_iaq in AO_core in DFHelper) (#1100)SCF_TYPE=MEM_DF (#1103, #1104)Advertised Version: 1.2 Continuous Version: 1.2 Release Date: 4 July 2018 Documentation: http://psicode.org/psi4manual/1.2/ Availability: Public, GitHub source, CMake build, Conda binary installers
conda install psi4 -c psi4.
property(...) has moved toproperties(...) to avoid python namespace conflicts.PSI_API to your plugin code in this pattern
c++filt on the mangled symbol name, then add PSI_API to the psi4 repo to make sure the core.so you're linking against is exporting the symbol you need. See example here. Or just file an issue with your lost symbol.<objdir> rm -rf stage/<TAB-TAB-...-TAB>/includes/pybind11
<objdir> rm -rf stage/<TAB-TAB-...-TAB>/share/cmake/pybind11
<objdir> rm -rf external/upstream/pybind11
RHF.Hx and RHF.solve for examples. (#760)std::make_shared. (#836)char * from Psi4 (#780)arr = wfn.Ca_subset("AO", "OCC").nph now no longer give noise. (#736)nbody wrapped exported as psivars (#952)mkl_rt.so rather than statically linked. This saves size (since NumPy also uses mkl_rt) and eliminates incorrect results and threading damping associated with multiple programs accessing BLAS/LAPACK from multiple sources (#748, #755).libstdc++) are installed alongside Psi4 now, not compilers (e.g., g++).conda activate env works multishell, not just on bash. Since conda 4.4 c. Dec 2017Advertised Version: 1.1 Continuous Version: 1.1 Release Date: 19 May 2017 Documentation: http://psicode.org/psi4manual/1.1/ Availability: Public, GitHub source, CMake build, Conda binary installers
MCSCF_ROTATE keyword.rel_basis keyword to basis_relativistic.psi4.set_options(dict) function, making psi4.geometry(), psi4.set_options(), and psi4.energy(), etc. the mainstays of driving calculations in PsiAPI.psi4.ConvergenceError.psi4.set_memory() to optionally take a string that includes a memory unit. Added a minimum memory (250MiB) and increase the default memory (500 MiB).psi4 -nN or in either mode through set_num_threads(N).psi4.get_variables().print in Psithon (input file syntax) to no longer process into print_out commands that redirect to output file. Now it means whatever your python print means.psi4.core.Matrix and psi4.core.Vector to be converted to NumPy arrays and back. Please see tests/numpy-array-interface for a full suite of examples.python -c "import psi4". Tutorial at http://psicode.org/psi4manual/master/psiapi.html .
bin/psi4 so now a light script calling import psi4 rather than a hefty C++ executable. No longer linking to libpython.so./, Psi4 Python module in /psi4/, and Psi4 C++ library in /psi4/src/.setup.py as user interface to CMake build. Now one should call CMake directly using options and guidance in the first ~115 lines of top-level CMakeLists.txt.ctest -L smoke. On any executable, using pytest, psi4 --test. On the python module, using pytest, psi4.test().psi4 --plugin-compile to generate Makefile rather than psi4 --new-plugin-makefile as formerly. Plugin interface has been substantially renovated.psi4 --new-plugin +wavefunction myplugin to psi4 --plugin-name myplugin --plugin-template wavefunction.BuildDir/stage/ so python driver not being run from source. Use psi4 --inplace to run python driver from source.variables_ and arrays_ std::maps for double and SharedMatrix types, respectively, to the Wavefunction class. These should be used inside a computation to enable greater localization of variables.BasisSets to be exclusively built in Python and passed into C-side by the Wavefunction get_basisset and set_basisset calls.properties_origin["COM"] that wasn't working.molden(..., dovirtual) bug so that keyword is honored and unrestricted occupations are returned correctly.cmake -DENABLE_simint. Pinned at 0.7.