Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / OpenChemistry/openchemistrypy issues and pull requests

#117 - updated classifiers

Pull Request - State: open - Opened by anukaal almost 3 years ago

#115 - Automatically register qiskit image

Pull Request - State: open - Opened by bnmajor over 3 years ago

#114 - Push circleci image forward

Pull Request - State: closed - Opened by cjh1 over 3 years ago

#112 - Install git for setuptools-scm

Pull Request - State: closed - Opened by cjh1 over 4 years ago

#111 - Use single rest endpoint to launch taskflows

Pull Request - State: closed - Opened by psavery over 4 years ago

#110 - Scaling experimental intensities

Pull Request - State: closed - Opened by muammar over 4 years ago

#109 - Scaling IR experimental with largest theoretical intensity

Pull Request - State: closed - Opened by muammar over 4 years ago - 4 comments

#108 - Scaling experimental intensities

Pull Request - State: closed - Opened by muammar over 4 years ago

#107 - Add a simple reader for cp2k output

Pull Request - State: closed - Opened by psavery over 4 years ago - 2 comments

#106 - Warn when no task is provided to run_calculations

Pull Request - State: closed - Opened by psavery almost 5 years ago

#105 - Fail gracefully when visualizing a calculation with no orbitals

Pull Request - State: closed - Opened by alesgenova almost 5 years ago - 3 comments

#104 - Whitelist programs where 3D coords aren't required

Pull Request - State: closed - Opened by psavery almost 5 years ago - 1 comment

#103 - Maybe re-think hard-coded list of images that require 3D coords

Issue - State: closed - Opened by psavery almost 5 years ago - 5 comments

#102 - Make sure that result.structure.show() is the right structure

Issue - State: closed - Opened by cryos almost 5 years ago - 1 comment

#101 - Print "Molecule already has 3D coords"

Pull Request - State: closed - Opened by psavery almost 5 years ago

#100 - Add ability to calculate rmsd

Pull Request - State: closed - Opened by psavery almost 5 years ago

#99 - Fix submission for containers that expect cjson input

Pull Request - State: closed - Opened by alesgenova almost 5 years ago

#98 - Accept parameters for creating a molecule from a notebook

Pull Request - State: closed - Opened by bnmajor almost 5 years ago

#97 - Add a way to get optimized geometry IDs

Pull Request - State: closed - Opened by psavery almost 5 years ago - 1 comment

#96 - Add ability to specify gen3d forcefield and steps

Pull Request - State: closed - Opened by psavery almost 5 years ago - 1 comment

#95 - Improve the way openchemistry deals with env variables

Pull Request - State: closed - Opened by alesgenova almost 5 years ago

#94 - Ir spec update

Pull Request - State: closed - Opened by muammar about 5 years ago - 9 comments

#93 - Save the code info of calculations

Pull Request - State: closed - Opened by psavery about 5 years ago

#92 - Ensure that the code version is propagated into the CJSON in the calculation

Issue - State: closed - Opened by cjh1 about 5 years ago - 3 comments

#91 - Fix up resourceLookup(...) call

Pull Request - State: closed - Opened by cjh1 about 5 years ago

#90 - Fix the initialization of an AvogadroProvider

Pull Request - State: closed - Opened by alesgenova about 5 years ago

#89 - Search calcs via input params rather than hash

Pull Request - State: closed - Opened by psavery about 5 years ago

#88 - Added basic openchemistry-client in python

Pull Request - State: closed - Opened by psavery about 5 years ago - 4 comments

#87 - Run calculations on geometries

Pull Request - State: closed - Opened by psavery about 5 years ago - 7 comments

#86 - Do not pull images when running tasks

Pull Request - State: closed - Opened by psavery over 5 years ago - 3 comments

#85 - Check all molecules for 3D coords in batch job

Pull Request - State: closed - Opened by psavery over 5 years ago - 1 comment

#84 - Unsure setuptools is up to date

Pull Request - State: closed - Opened by cjh1 over 5 years ago

#83 - Add long_description_content_type='text/markdown'

Pull Request - State: closed - Opened by cjh1 over 5 years ago

#82 - Allow multiple calculations to run in one taskflow

Pull Request - State: closed - Opened by psavery over 5 years ago - 7 comments

#81 - Update `GET /calculations` to new API

Pull Request - State: closed - Opened by psavery over 5 years ago - 1 comment

#80 - Celery Error for Simultanous Jobs

Issue - State: closed - Opened by psavery over 5 years ago - 6 comments

#79 - Make 3D Coordinate Generation Optional for `import_structure`

Pull Request - State: closed - Opened by psavery over 5 years ago - 2 comments

#78 - Update GET /molecules API to match new structure

Pull Request - State: closed - Opened by psavery over 5 years ago

#77 - An OrcaReader class.

Pull Request - State: closed - Opened by muammar over 5 years ago - 2 comments

#76 - Add missing parameter to _get_job_parameters(...)

Pull Request - State: closed - Opened by cjh1 over 5 years ago - 3 comments

#75 - Celery error when running notebook

Issue - State: closed - Opened by psavery over 5 years ago - 3 comments

#74 - Reorganize openchemistry package into several modules

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#73 - Add support for shifter

Pull Request - State: closed - Opened by cjh1 over 5 years ago

#72 - Enable error logging from calculation jobs

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#71 - Allow many calc inputs (including 2D) to be used

Pull Request - State: closed - Opened by psavery over 5 years ago - 1 comment

#70 - Make importing an inchi more intuitive

Pull Request - State: closed - Opened by psavery over 5 years ago

#69 - Use public url if set for girder api

Pull Request - State: closed - Opened by cjh1 over 5 years ago

#68 - Added methods to get data for structure and calcs

Pull Request - State: closed - Opened by psavery over 5 years ago - 6 comments

#67 - Added a function to set the name of a molecule

Pull Request - State: closed - Opened by psavery over 5 years ago - 3 comments

#66 - Fix getting the url for a molecule

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#65 - Autodetect bonds when ingesting the result at the end of a job

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#64 - Ensure we pull the docker image before run code

Pull Request - State: closed - Opened by cjh1 over 5 years ago - 1 comment

#63 - Allow importing a molecule by CJson

Pull Request - State: closed - Opened by psavery over 5 years ago - 5 comments

#62 - Fix rendering of the calculation properties table

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#61 - Add a force parameter to run always rerun a calculation

Pull Request - State: closed - Opened by alesgenova over 5 years ago - 1 comment

#59 - Put SMILES first in import_structure() params

Pull Request - State: closed - Opened by psavery over 5 years ago

#58 - Bad inchi for import_structure() crashes server

Issue - State: closed - Opened by psavery over 5 years ago - 1 comment

#57 - Extract the total energy from nwchem and psi4 calculations

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#56 - Add code name and version to the taskflow metadata

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#55 - Add ability to find a molecule by inchi or smiles

Pull Request - State: closed - Opened by psavery over 5 years ago - 14 comments

#54 - Import a molecule to the server by an identifier

Pull Request - State: closed - Opened by psavery over 5 years ago - 4 comments

#53 - Add method to remove a calculation from the db

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#52 - Fix running the new containers in the beta deployment

Pull Request - State: closed - Opened by alesgenova over 5 years ago

#51 - Fix issues when running a local instance of jupyterlab

Pull Request - State: closed - Opened by cjh1 over 5 years ago

#50 - openchemistrypy changes to query spectra

Pull Request - State: closed - Opened by muammar over 5 years ago - 1 comment

#49 - Calculation object that takes parameters/molecules

Issue - State: open - Opened by cryos over 5 years ago

#48 - find_structure API

Issue - State: open - Opened by cryos over 5 years ago

#47 - Add utility script to pull images

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#46 - Initial implementation of the new container interface

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#45 - Further define the schema of the container's self-describing obj

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#44 - WIP: Initial sketch of container interface

Pull Request - State: closed - Opened by cjh1 almost 6 years ago - 1 comment

#43 - Use the queue plugin when submitting calculations

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#42 - Cache the last few computed volumes

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#41 - Extend load to accept avogadro's Molecule

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#40 - Ensure avogadro is installed

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#39 - Add visualization options to the jupyterlab api

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#38 - Fix import conflict between openchemistry and taskflows

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#37 - Move the taskflows code into another repository

Issue - State: open - Opened by alesgenova almost 6 years ago - 1 comment

#36 - Remove hard dependency on cclib

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#35 - Adapt to avogadro changes

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#34 - Package fixes

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#33 - Error installing openchemistry 0.0.6 package

Issue - State: closed - Opened by cryos almost 6 years ago - 4 comments

#32 - Fix typo in setup.py

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#31 - Add trigger Dockerfile back

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#30 - More docker updates

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#29 - Add Dockerfile

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#28 - Move more input/output conversion logic into docker containers

Issue - State: open - Opened by cjh1 almost 6 years ago - 2 comments

#27 - Add the ability to load an Avogadro molecule

Issue - State: closed - Opened by cjh1 almost 6 years ago - 3 comments

#25 - Add ChemML TaskFlow

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#24 - Add ability to open local output files

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#23 - Add isoValue to the CJSON metadata

Pull Request - State: closed - Opened by alesgenova about 6 years ago

#22 - Rename mimetypes

Pull Request - State: closed - Opened by alesgenova about 6 years ago

#21 - Move jupyterlab_cjson python code to openchemistrypy

Pull Request - State: closed - Opened by alesgenova about 6 years ago - 3 comments

#20 - Add support for calculating and visualizing MO's locally

Pull Request - State: closed - Opened by cjh1 about 6 years ago - 1 comment

#13 - Support electronic structure visualization in local notebooks

Issue - State: closed - Opened by cjh1 about 6 years ago - 1 comment

#12 - Integrate ML code into API

Issue - State: closed - Opened by cjh1 about 6 years ago