dev-1.0.1-2024-04-26

New Commands

pharmaco test fix

This update is in conjunction with the module file lock update. Use params.yml instead of params.json. Hence, to fix existing unit tests, use this command.

pharmaco relock

Use this command if you wish to update your lock.py file based on your manifest file.

Repository.

To install :

pip install module-cli==1.0.1 --extra-index-url=https://pypi.cal-tb01.ddnsfree.com

beta-dev-1.0.0-2024-03-12

Brief Description 📝

This is the initial release for the module_cli. Now, module developers can install only the cli part of the module development suite instead of installing all of the development suite.

Version : 1.0.0

New Features 🚀

Deployment Suite

The following are the new commands included with the current version :

• pharmaco container deploy : deploys the container to a docker registry.
• pharmaco container deploy noconfirm : deploys the container to a docker registry without confirming
• pharmaco container validate : validates that the docker file is not built to run the container as root
• pharmaco rename : renames the module safely
• pharmaco reversion : reversion the module safely

Bug Fixes 🐛

• On windows machine, the module command will not work, this has been fixed by replacing the module command in favor of pharmaco

Deprecation Warning ⚠️

• Use pharmaco instead of module

Prod - Validator

Manifest Validator

Brief Description 📝

This update adds a new fields and improvements. Internal release, removes a lot of things.

New Features 🚀

New Fields

• Ligand Interaction
• Protein Interaction
• Ligand ESP
• Protein Box

New Features

• helpText for all fields

Improvements 🛠️

• Adding field to overrides without specifying in params will work if the specific field in overrides does not require the presence of params.

Deprecation 🗑️

The following have been removed :

• NGL File rendering have been replaced with protein-representations field

Store Validator

Brief Description 📝

This update adds a new fields and improvements. Internal release, removes a lot of things.

New Features 🚀

New Fields

• Ligand Interaction
• Protein Interaction
• Ligand ESP
• Protein Box

Improvements 🛠️

• Adding field to overrides without specifying in params will work if the specific field in overrides does not require the presence of params.

Deprecation 🗑️

The following have been removed :

• NGL File rendering have been replaced with protein-representations field