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OpenChemistry
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mongochemdeploy
Scripts to install/deploy the MongoChem server/web client
BSD 3-Clause "New" or "Revised" License
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Bump dockerspawner from 0.11.1 to 13.0.0 in /docker/jupyterhub/jupyterhub
#116
dependabot[bot]
opened
9 months ago
0
update setup.py
#115
anukaal
opened
2 years ago
0
Add new chemml container to train models, and reuse model for prediction
#114
alesgenova
opened
2 years ago
0
Add playbook to local girder configuration
#113
cjh1
closed
3 years ago
0
Automatically register images in dev environment
#112
psavery
closed
3 years ago
0
Update jupyterhub and have it wait for the db
#111
psavery
closed
3 years ago
12
Jupyterhub docker image can't build
#110
psavery
closed
3 years ago
0
Jupyterhub is starting before jupyterhub-db can get ready
#109
psavery
closed
3 years ago
0
Add container to demonstrate calculating ground state energy using a quantum computing(simulation)
#108
cjh1
opened
3 years ago
3
Setting up an environment for quantum computing
#107
cryos
opened
4 years ago
11
Psi4
#106
cryos
closed
4 years ago
2
Mount images plugin in dev mode
#105
psavery
closed
3 years ago
2
Ensure that a production deployment has restart always set
#104
cjh1
closed
3 years ago
0
Add cp2k docker image for energy and optimizations
#103
psavery
closed
3 years ago
3
Switch to tagged containers
#102
cjh1
closed
4 years ago
3
Add calculation conversion example and instructions
#101
bnmajor
closed
3 years ago
1
Fixed Windows line endings, made updates to text
#100
cryos
closed
4 years ago
0
Docker updates
#99
cjh1
closed
4 years ago
0
Fix the torchani docker build and lock in versions
#98
psavery
closed
4 years ago
0
Update chemml version in description.json
#97
psavery
closed
4 years ago
1
Remove notebooks setting from jena task
#96
cjh1
closed
4 years ago
0
Overhaul the env variables needed for the jupyterlab integration
#95
alesgenova
closed
3 years ago
4
Add app.deployment.site initialization to ansible playbook
#94
alesgenova
closed
4 years ago
0
Fix mongo dump usage docs
#93
cjh1
closed
4 years ago
1
Deploy updates
#92
cjh1
closed
4 years ago
0
Updates for NERSC deployment
#91
cjh1
closed
4 years ago
0
Update avogadro port
#90
cjh1
closed
4 years ago
0
Move to latest jupyterlab
#89
cjh1
closed
4 years ago
0
Move to containerized deployment
#88
cjh1
closed
4 years ago
0
Use docker image for Avogadro flask
#87
bnmajor
closed
4 years ago
1
Add scripts to allow data to be dumped/restored using mongo's native tools
#86
cjh1
closed
4 years ago
2
Use Open Babel flask docker image
#85
psavery
closed
5 years ago
2
Added basic Open Babel flask container
#84
psavery
closed
5 years ago
2
Add ingest script for metatlas dataset
#83
cjh1
closed
3 years ago
16
Added script to upload molecules from qcarchive
#82
psavery
closed
4 years ago
9
Run girder in --dev mode with ocdeploy
#81
psavery
closed
5 years ago
2
Add CLI examples for calculation docker images
#80
psavery
closed
5 years ago
1
Girder dev mode
#79
psavery
closed
5 years ago
3
Keep the client code and the nginx container separate
#78
alesgenova
closed
5 years ago
0
Allow multiple SMILES to be ran through chemml
#77
psavery
closed
5 years ago
3
Remove plugin enabling and girder restarts
#76
psavery
closed
5 years ago
0
Mount plugin subdirectories for dev mounting
#75
psavery
closed
5 years ago
0
Updates for the girder 3 changes in past month
#74
psavery
closed
5 years ago
0
Add an initial TorchANI image
#73
alesgenova
closed
5 years ago
0
ORCA docker image
#72
muammar
closed
3 years ago
10
Deployment for NERSC
#71
cjh1
closed
5 years ago
0
Mount directories of all the girder plugins in dev mode
#70
alesgenova
closed
5 years ago
3
Added README.md with example command line for psi4
#69
psavery
closed
5 years ago
1
Simplify chemml so that 3D coords are not used
#68
psavery
closed
5 years ago
5
Example command line usage of Psi4, NWChem containers
#67
cryos
closed
5 years ago
0
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