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Merge pull request #53 from Lnaden/docs063
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Update change log for 0.6.3
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Lnaden authored Mar 15, 2019
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Expand Up @@ -13,6 +13,30 @@ Changelog
.. Bug Fixes
.. +++++++++
v0.6.3 / 2019-03-15
-------------------

New Features
++++++++++++

- (:pr:`28`) TeraChem is now a registered executor in Engine! Thanks to @ffangliu for implementing.
- (:pr:`46`) MP2D is now a registered executor in Engine! Thanks to @loriab for implementing.

Enhancements
++++++++++++

- (:pr:`46`) ``dftd3``'s workings received an overhaul. The ``mol`` keyword has been replaced with ``dtype=2``,
full Psi4 support is now provided, and an MP2D interface has been added.

Bug Fixes
+++++++++
- (:pr:`50` and :pr:`51`) Executing Psi4 on a single node with multiprocessing is more stable because Psi4 temps are
moved to scratch directories. This behavior is now better documented with an example as well.
- (:pr:`52`) Psi4 calls are now executed through the ``subprocess`` module to prevent possible multiprocessing issues
and memory leak after thousands of runs. A trade off is this adds about 0.5 seconds to task start-up, but its safe.
A future Psi4 release will correct this issue and the change can be reverted.


v0.6.2 / 2019-03-07
-------------------

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