@@ -14,6 +14,41 @@ Changelog
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.. +++++++++
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+ v0.15.0 / 2020-06-26
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+ --------------------
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+
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+ New Features
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+ ++++++++++++
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+ - (:pr: `232 `) PyBerny - new geometry optimizer procedure harness.
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+ - (:pr: `238 `) Set up testing infrastructure, "stdsuite", where method reference values and expected results names (e.g.,
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+ total energy and correlation energy from MP2) are stored here in QCEngine but may be used from anywhere (presently,
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+ Psi4). Earlier MP2 and CCSD tests here converted to new scheme, removing ``test_standard_suite_mp2.py `` and ``ccsd ``.
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+ - (:pr: `249 `, :pr: `254 `) XTB - new harness for xtb-python that natively speaks QCSchema.
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+
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+ Enhancements
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+ ++++++++++++
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+ - (:pr: `230 `) NWChem - improved dipole, HOMO, LUMO harvesting.
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+ - (:pr: `233 `) ``qcng.util.execute `` learned argument ``exit_code `` above which to fail, rather than just ``!= 0 ``.
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+ - (:pr: `234 `) MDI - harness updated to support release verion v1.0.0 .
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+ - (:pr: `238 `) Cfour, GAMESS, NWChem -- harnesses updated to collect available spin components for MP2 and CCSD.
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+ Also updated to set appropriate ``qcel.models.AtomicProperties `` from collected QCVariables.
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+ - (:pr: `239 `) OpenMM - OpenMM harness now looks for cmiles information in the
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+ molecule extras field when typing. Also we allow for the use of gaff
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+ forcefields.
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+ - (:pr: `243 `) NWChem - more useful stdout error return.
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+ - (:pr: `244 `) Added CCSD(T), LCCD, and LCCSD reference data to stdsuite.
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+ - (:pr: `246 `) TorchANI - harness does not support v2 releases.
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+ - (:pr: `251 `) DFTD3 - added D3(0) and D3(BJ) parameters for PBE0-DH functional.
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+
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+ Bug Fixes
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+ +++++++++
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+ - (:pr: `244 `) Psi4 - fixed bug in ``extras["psiapi"] == True `` mode where if calc failed, error not handled by QCEngine.
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+ - (:pr: `245 `) Added missing import to sys for ``test_standard_suite.py ``
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+ - (:pr: `248 `) NWChem - fix HFexch specification bug.
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+ - Psi4 -- QCFractal INCOMPLETE state bug https://github.com/MolSSI/QCEngine/issues/250 fixed by https://github.com/psi4/psi4/pull/1933 .
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+ - (:pr: `253 `) Make compatible with both py-cpuinfo 5 & 6, fixing issue 252.
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+
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+
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v0.14.0 / 2020-02-06
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--------------------
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