@@ -14,6 +14,41 @@ Changelog
1414.. +++++++++
1515
1616
17+ v0.15.0 / 2020-06-26
18+ --------------------
19+
20+ New Features
21+ ++++++++++++
22+ - (:pr: `232 `) PyBerny - new geometry optimizer procedure harness.
23+ - (:pr: `238 `) Set up testing infrastructure, "stdsuite", where method reference values and expected results names (e.g.,
24+ total energy and correlation energy from MP2) are stored here in QCEngine but may be used from anywhere (presently,
25+ Psi4). Earlier MP2 and CCSD tests here converted to new scheme, removing ``test_standard_suite_mp2.py `` and ``ccsd ``.
26+ - (:pr: `249 `, :pr: `254 `) XTB - new harness for xtb-python that natively speaks QCSchema.
27+
28+ Enhancements
29+ ++++++++++++
30+ - (:pr: `230 `) NWChem - improved dipole, HOMO, LUMO harvesting.
31+ - (:pr: `233 `) ``qcng.util.execute `` learned argument ``exit_code `` above which to fail, rather than just ``!= 0 ``.
32+ - (:pr: `234 `) MDI - harness updated to support release verion v1.0.0 .
33+ - (:pr: `238 `) Cfour, GAMESS, NWChem -- harnesses updated to collect available spin components for MP2 and CCSD.
34+ Also updated to set appropriate ``qcel.models.AtomicProperties `` from collected QCVariables.
35+ - (:pr: `239 `) OpenMM - OpenMM harness now looks for cmiles information in the
36+ molecule extras field when typing. Also we allow for the use of gaff
37+ forcefields.
38+ - (:pr: `243 `) NWChem - more useful stdout error return.
39+ - (:pr: `244 `) Added CCSD(T), LCCD, and LCCSD reference data to stdsuite.
40+ - (:pr: `246 `) TorchANI - harness does not support v2 releases.
41+ - (:pr: `251 `) DFTD3 - added D3(0) and D3(BJ) parameters for PBE0-DH functional.
42+
43+ Bug Fixes
44+ +++++++++
45+ - (:pr: `244 `) Psi4 - fixed bug in ``extras["psiapi"] == True `` mode where if calc failed, error not handled by QCEngine.
46+ - (:pr: `245 `) Added missing import to sys for ``test_standard_suite.py ``
47+ - (:pr: `248 `) NWChem - fix HFexch specification bug.
48+ - Psi4 -- QCFractal INCOMPLETE state bug https://github.com/MolSSI/QCEngine/issues/250 fixed by https://github.com/psi4/psi4/pull/1933 .
49+ - (:pr: `253 `) Make compatible with both py-cpuinfo 5 & 6, fixing issue 252.
50+
51+
1752v0.14.0 / 2020-02-06
1853--------------------
1954
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