From 2d6fd9fd2dc7857d5ee6a256f8013c0562e0da4c Mon Sep 17 00:00:00 2001 From: Levi Naden Date: Thu, 18 Jul 2019 16:19:17 -0400 Subject: [PATCH 1/2] Update changelog for 0.8.0 --- docs/source/changelog.rst | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index 34121df31..1450f53fa 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -13,6 +13,33 @@ Changelog .. Bug Fixes .. +++++++++ +v0.8.0 / 2019-07-18 +------------------- + +New Features +++++++++++++ + +- (:pr:`95`, :pr:`96`, :pr:`97`, and :pr:`98`) The NWChem interface from QCDB has been added adapted. + Thanks to @vivacebelles 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:`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:`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:`102`) DFTD3 errors are now correctly returned as a ``FailedOperation`` instead of a raw ``dict``. + v0.7.1 / 2019-06-18 ------------------- From e3490f4c48f123aa3cfce5b7ec1560ab28bafb45 Mon Sep 17 00:00:00 2001 From: Levi Naden Date: Fri, 19 Jul 2019 08:01:17 -0400 Subject: [PATCH 2/2] Update from comments --- docs/source/changelog.rst | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index 1450f53fa..be13cbe2a 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -13,22 +13,20 @@ Changelog .. Bug Fixes .. +++++++++ -v0.8.0 / 2019-07-18 +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 adapted. - Thanks to @vivacebelles for this addition! +- (: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:`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:`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). @@ -38,8 +36,11 @@ Enhancements 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 -------------------