Ir spec update #94
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Ir spec update #94
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added 8 commits
April 26, 2019 14:15
When users set experimental=True the experimental spectrum will be queried.
* master: Add missing %s Add missing parameter to _get_job_parameters(...) Delay monitoring when running jobs on cori Add shifter support to taskflow Add support for pulling shifter images Ensure taskflow is authenticated with NEWT
* master: (26 commits) Make "3D coords generating" message less scary Check all molecules for 3D coords in batch job Unsure setuptools is up to date Add long_description_content_type='text/markdown' If 3D coords are not available, display SVG Automatically generate 3D coordinates if needed Added utilities to check if mol has 3d coords Fixed OrcaReader class. Update correct pending calculation before return For now, require all input parameters to be same If 3D coords are not available, display SVG Add an API function to run multiple calculations Move CalculationResult creation into function Allow _fetch_or_submit_calculation to run multiple Allow multiple calculations to run in one taskflow Update `GET /calculations` to new API Update GET /molecules/search API Update GET /molecules API to match new structure Added OrcaReader to __init__.py. Remove argument out of read() method's signature. ...
* master: Fix the initialization of an AvogadroProvider
* master: Fix up resourceLookup(...) call
* master: Save the code info of calculations Search calcs via input params rather than hash
cjh1
reviewed
Nov 4, 2019
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@muammar I just merged in master and fixed conflicts, I am trying to test things in the notebook. |
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@muammar I was able to get this running in the notebook :-) Looks like it good to go.
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Oh man! This is GREAT! |
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@muammar You can push the green button 🎆 |
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@cjh1 I updated the full stack but it seems to me these changes have not been uploaded yet. |
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@muammar Yep, looks like the build on dockerhub failed, I will take a look. |
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@muammar Not sure why its failing on dockerhub, was able to rebuild locally, I pushed the image, if you pull now you should be good. |
Thank you, I will give it a try! |
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@cjh1 now is cool. Thanks. |
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This is an update to make these changes compatible with the latest opechemistrypy's commits.