Skip to content

Commit

Permalink
Merge pull request #108 from Lnaden/master
Browse files Browse the repository at this point in the history
Update changelog for 0.8.0
  • Loading branch information
dgasmith authored Jul 19, 2019
2 parents 55f7d07 + e3490f4 commit 92db58a
Showing 1 changed file with 28 additions and 0 deletions.
28 changes: 28 additions & 0 deletions docs/source/changelog.rst
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,34 @@ Changelog
.. Bug Fixes
.. +++++++++
v0.8.0 / 2019-07-19
-------------------

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

- (:pr:`95`, :pr:`96`, :pr:`97`, and :pr:`98`) The NWChem interface from QCDB has been added.
Thanks to @vivacebelles and @jygrace for this addition!
- (:pr:`100`) The MOPAC interface has now been added to QCEngine thanks help to from @godotalgorithm.

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

- (:pr:`94`) The gradient and molecule parsed from a GAMESS calculation output file are now returned in ``parse_output``
- (:pr:`101`) Enabled extra files in TeraChem scratch folder to be requested by users, collected after program
execution, and recorded in the ``Result`` object as extras.
- (:pr:`103`) Random errors can now be retried a finite, controllable number of times (current default is zero retries).
Geometry optimizations automatically set retries to 2. This only impacts errors which are categorized as
``RandomError`` by QCEngine and all other errors are raised as normal.

Bug Fixes
+++++++++

- (:pr:`99`) QCEngine now manages an explicit folder for each Psi4 job to write into and passes the scratch directory
via ``-s`` command line. This resolves a key mismatch which could cause an error.
- (:pr:`102`) DFTD3 errors are now correctly returned as a ``FailedOperation`` instead of a raw ``dict``.


v0.7.1 / 2019-06-18
-------------------

Expand Down

0 comments on commit 92db58a

Please sign in to comment.