openchemistry/mongochemdeploy issues and pull requests

#100 - Fixed Windows line endings, made updates to text

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

#100 - Fixed Windows line endings, made updates to text

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

#99 - Docker updates

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

#99 - Docker updates

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

#98 - Fix the torchani docker build and lock in versions

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

#98 - Fix the torchani docker build and lock in versions

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

#97 - Update chemml version in description.json

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

#97 - Update chemml version in description.json

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

#96 - Remove notebooks setting from jena task

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

#96 - Remove notebooks setting from jena task

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

#95 - Overhaul the env variables needed for the jupyterlab integration

Pull Request - State: closed - Opened by alesgenova almost 5 years ago - 4 comments

#95 - Overhaul the env variables needed for the jupyterlab integration

Pull Request - State: closed - Opened by alesgenova almost 5 years ago - 4 comments

#94 - Add app.deployment.site initialization to ansible playbook

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

#94 - Add app.deployment.site initialization to ansible playbook

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

#93 - Fix mongo dump usage docs

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

#93 - Fix mongo dump usage docs

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

#92 - Deploy updates

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

#92 - Deploy updates

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

#91 - Updates for NERSC deployment

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

#91 - Updates for NERSC deployment

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

#90 - Update avogadro port

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

#90 - Update avogadro port

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

#89 - Move to latest jupyterlab

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

#89 - Move to latest jupyterlab

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

#88 - Move to containerized deployment

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

#88 - Move to containerized deployment

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

#87 - Use docker image for Avogadro flask

Pull Request - State: closed - Opened by bnmajor about 5 years ago - 1 comment

#87 - Use docker image for Avogadro flask

Pull Request - State: closed - Opened by bnmajor about 5 years ago - 1 comment

#86 - Add scripts to allow data to be dumped/restored using mongo's native tools

Pull Request - State: closed - Opened by cjh1 about 5 years ago - 2 comments

#86 - Add scripts to allow data to be dumped/restored using mongo's native tools

Pull Request - State: closed - Opened by cjh1 about 5 years ago - 2 comments

#85 - Use Open Babel flask docker image

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

#85 - Use Open Babel flask docker image

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

#84 - Added basic Open Babel flask container

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

#84 - Added basic Open Babel flask container

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

#83 - Add ingest script for metatlas dataset

Pull Request - State: closed - Opened by cjh1 over 5 years ago - 16 comments

#83 - Add ingest script for metatlas dataset

Pull Request - State: closed - Opened by cjh1 over 5 years ago - 16 comments

#82 - Added script to upload molecules from qcarchive

Pull Request - State: closed - Opened by psavery over 5 years ago - 9 comments

#82 - Added script to upload molecules from qcarchive

Pull Request - State: closed - Opened by psavery over 5 years ago - 9 comments

#81 - Run girder in --dev mode with ocdeploy

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

#81 - Run girder in --dev mode with ocdeploy

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

#80 - Add CLI examples for calculation docker images

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

#80 - Add CLI examples for calculation docker images

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

#79 - Girder dev mode

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

#79 - Girder dev mode

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

#78 - Keep the client code and the nginx container separate

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

#78 - Keep the client code and the nginx container separate

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

#77 - Allow multiple SMILES to be ran through chemml

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

#77 - Allow multiple SMILES to be ran through chemml

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

#76 - Remove plugin enabling and girder restarts

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

#76 - Remove plugin enabling and girder restarts

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

#75 - Mount plugin subdirectories for dev mounting

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

#75 - Mount plugin subdirectories for dev mounting

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

#74 - Updates for the girder 3 changes in past month

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

#74 - Updates for the girder 3 changes in past month

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

#73 - Add an initial TorchANI image

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

#73 - Add an initial TorchANI image

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

#72 - ORCA docker image

Pull Request - State: closed - Opened by muammar over 5 years ago - 10 comments

#72 - ORCA docker image

Pull Request - State: closed - Opened by muammar over 5 years ago - 10 comments

#71 - Deployment for NERSC

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

#71 - Deployment for NERSC

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

#70 - Mount directories of all the girder plugins in dev mode

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

#69 - Added README.md with example command line for psi4

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

#69 - Added README.md with example command line for psi4

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

#68 - Simplify chemml so that 3D coords are not used

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

#68 - Simplify chemml so that 3D coords are not used

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

#67 - Example command line usage of Psi4, NWChem containers

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

#67 - Example command line usage of Psi4, NWChem containers

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

#66 - Build with REACT_APP_DEPLOYMENT set to 'development'

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

#66 - Build with REACT_APP_DEPLOYMENT set to 'development'

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

#65 - Add GIRDER_PUBLIC_API_URL variable

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

#65 - Add GIRDER_PUBLIC_API_URL variable

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

#64 - Add instructions for developing mongochemclient

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

#64 - Add instructions for developing mongochemclient

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

#63 - Add matplotlib to kernel

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

#63 - Add matplotlib to kernel

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

#62 - Use the same task parameter and method name for frequencies

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

#62 - Use the same task parameter and method name for frequencies

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

#61 - Use explicit restart instead of notify

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

#61 - Use explicit restart instead of notify

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

#60 - JavaScript Type Errors for Showing Calculation Progress

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

#60 - JavaScript Type Errors for Showing Calculation Progress

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

#59 - Increase max body size

Pull Request - State: closed - Opened by cjh1 over 5 years ago - 2 comments

#59 - Increase max body size

Pull Request - State: closed - Opened by cjh1 over 5 years ago - 2 comments

#58 - Make changes for migration to girder 3.x

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

#58 - Make changes for migration to girder 3.x

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

#57 - Fix 'notebooks' girder setting typo

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

#57 - Fix 'notebooks' girder setting typo

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

#56 - Use 'dft' rather than 'ks' as theory parameter value

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

#56 - Use 'dft' rather than 'ks' as theory parameter value

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

#55 - Add configuration for deploying Jena via docker-compose

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

#55 - Add configuration for deploying Jena via docker-compose

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

#54 - Fix broken default value for theory parameter in nwchem

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

#54 - Fix broken default value for theory parameter in nwchem

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

#53 - Convert ML container to new format

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

#53 - Convert ML container to new format

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

#52 - Add Jena Fuseki (SPARQL server)

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

#52 - Add Jena Fuseki (SPARQL server)

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

#51 - NWChem docker container

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

#51 - NWChem docker container

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

#50 - Enable app plugin

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

GitHub / openchemistry/mongochemdeploy issues and pull requests