From 777106dbe705f5252b73170a93c61d587c7fefb0 Mon Sep 17 00:00:00 2001 From: Levi Naden Date: Tue, 29 Jan 2019 10:39:30 -0500 Subject: [PATCH] Update to 0.5.1 --- devtools/conda-envs/psi.yaml | 2 +- devtools/conda-envs/rdkit.yaml | 2 +- devtools/conda-envs/torchani.yaml | 2 +- devtools/conda-recipe/meta.yaml | 4 ++-- docs/source/changelog.rst | 22 ++++++++++++++++------ setup.py | 6 ++++-- 6 files changed, 25 insertions(+), 13 deletions(-) diff --git a/devtools/conda-envs/psi.yaml b/devtools/conda-envs/psi.yaml index f805a784a..f51768409 100644 --- a/devtools/conda-envs/psi.yaml +++ b/devtools/conda-envs/psi.yaml @@ -9,7 +9,7 @@ dependencies: - pyyaml - py-cpuinfo - psutil - - qcelemental >=0.2.1 + - qcelemental >=0.2.2 - pydantic >=0.18.1 # Testing diff --git a/devtools/conda-envs/rdkit.yaml b/devtools/conda-envs/rdkit.yaml index 4d6c99ad1..53a10c736 100644 --- a/devtools/conda-envs/rdkit.yaml +++ b/devtools/conda-envs/rdkit.yaml @@ -9,7 +9,7 @@ dependencies: - pyyaml - py-cpuinfo - psutil - - qcelemental >=0.2.1 + - qcelemental >=0.2.2 - pydantic >=0.18.1 # Testing diff --git a/devtools/conda-envs/torchani.yaml b/devtools/conda-envs/torchani.yaml index fc9afa627..57b08c146 100644 --- a/devtools/conda-envs/torchani.yaml +++ b/devtools/conda-envs/torchani.yaml @@ -10,7 +10,7 @@ dependencies: - pyyaml - py-cpuinfo - psutil - - qcelemental >=0.2.1 + - qcelemental >=0.2.2 - pydantic >=0.18.1 # Testing diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml index 88200e82e..883de69fe 100644 --- a/devtools/conda-recipe/meta.yaml +++ b/devtools/conda-recipe/meta.yaml @@ -1,6 +1,6 @@ package: name: qcengine - version: "0.2.2" + version: "0.5.1" source: path: ../.. @@ -20,7 +20,7 @@ requirements: - py-cpuinfo - pyyaml - psutil - - qcelemental + - qcelemental >=0.2.2 test: requires: diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index 13bbfa421..a7d4f46e6 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -1,17 +1,27 @@ Changelog ========= -vX.Y.0 / 2019-MM-DD +.. vX.Y.0 / 2019-MM-DD +.. ------------------- +.. +.. New Features +.. ++++++++++++ +.. +.. Enhancements +.. ++++++++++++ +.. +.. Bug Fixes +.. +++++++++ + +v0.5.1 / 2019-01-29 ------------------- -New Features -++++++++++++ - Enhancements ++++++++++++ -Bug Fixes -+++++++++ +- (:pr:`22`) Compute results are now returned as a dict of Python Primals which have + been serialized-deserialized through Pydantic instead of returning un-processed Python objects + or json-compatible string. v0.5.0 / 2019-01-28 ------------------- diff --git a/setup.py b/setup.py index ce325459d..dc554162a 100644 --- a/setup.py +++ b/setup.py @@ -16,7 +16,7 @@ 'pyyaml', 'py-cpuinfo', 'psutil', - 'qcelemental>=0.2.1', + 'qcelemental>=0.2.2', 'pydantic>=0.18.0' ], entry_points={"console_scripts": [ @@ -43,8 +43,10 @@ classifiers=[ 'Development Status :: 4 - Beta', 'Intended Audience :: Science/Research', - 'Programming Language :: Python :: 2.7', + 'Programming Language :: Python :: 3 :: Only', 'Programming Language :: Python :: 3', + 'Programming Language :: Python :: 3.6', + 'Programming Language :: Python :: 3.7', ], zip_safe=False, long_description="""