.. _chemistream_releasenotes:

Release Notes
***************************

Version 0.60.0
======================
   * Updating LAMMPS image to version 29Oct2020 and the corresponding LAMMPS-AWESEMMD 
   * New prototypes for NWChem workflow menus in NWChem NEXT examples 
   * Prototype of new launchpad PySide2 application for starting cloud resources in place. 
   * New quantum chemistry code DALTON image available 
   * Major revision to Chemistream starting application: 
      - JupyterLab local manager session is deprecated 
      - Startup GUI now manages license file installation and cloud startup functions 
      - Multiple remote compute sessions can now be managed through startup GUI 
      - Improved error handling throughout the startup process 
   * Reworking of compute session workflows for ALFABET, NWChem and Dalton to use ipywidgets for all functions
   * Improving startup user instructions for all remote workflows 
   * New streamlined workflows for Dalton and NWChem for 
      - scaling studies 
      - parsing HOMO/LUMO values 
      - series of runs given input SMILES strings 
      - calculating hyperpolarizabilities 
   * Implemented multi-stage builds for Docker images resulting in a further 50% size reduction 
   * Updating panel and panel-chemistry dependencies resulting in faster app/image installs      
   * Updating to JupyterLab=3.3.0
   * Using jupyterlab_scenes module to enable auto-execution for turnkey workflows


Version 0.20.0
======================
   * Reworked Chemistream application build system so pyinstaller no longer used,
     thereby resulting in smaller installers
   * Streamlined startup page on JupyterLab: Manager tab
   * Adding menu selection for new RLMolecule (from NREL) image
   * Adding menu selection for new SPPARKS image with proprietary ALD model pre-compiled
   * Adding menu selection for new NWChem image with the DDEC6 and Molden packages added
   * Maintaining separate local ports for remote cloud compute session and local compute session
   * Fixing temporary directory scratch space for NWChem sims
   * Improved docker desktop setup for 'local' compute session across platforms
   * Improved checks for installed docker and docker engine start for 'local' compute session
   * Updating LAMMPS and SPPARKS examples for better results parsing
   * Improved visualization for SPPARKS diffusion 3d example
   * Reworking of dependencies in Chemistream installer. The installer depends on
     Makalii and Jupyterlab only. All compute modules and codes are moved to Docker images
     available from Tech-X repo. All installers are nearly half as large.
   * Installer setup and configuration now ~2-3x faster due to simplified dependencies.
   * All Tech-X Docker images have been reworked for fewer dependencies and are smaller
   * JSME editor is now embedded in Jupyterlab notebooks, available through the Chemistream
     RDKitBase class


Version 0.12.1
======================
   * Updating to conda Python 3.8
   * Updating to JupyterLab > 3
   * Updating ipywidgets to latest version that simplifies and speeds up installation
   * Updating pyinstaller and constructor packages to latest version (these can use conda python)
   * Adding menu selection for new GROMACS image
   * Using development version of NGLView that simplifies and speeds up installation
   * Removing STREAMM dependency from Chemistream module as this is only used in remote compute sessions.
     This has decreased the size of installers on all platforms
   * Adding ability to start a 'local' compute session so users can test workflows without need for
     configuring cloud accounts. This is valid on MacOS, Linux and Windows
   * Improving stability of setup of compute session
   * New example modules for BDE training model 
   * Bug fixes for storage (Waihona) interface methods


Version 0.9.12 
======================
   * Removing py3Dmol dependencies and methods from ChemVis module 
   * Adding NGLView dependencies and migrating from py3Dmol 
   * New methods for NGLView added to ChemVis module 
   * Adding example directories for rDock and QMCPack 


Version 0.9.10
======================
   * Upgrading to JupyterLab v 2.1.0
   * Examples for remote storage (eg AWS S3 and Azure Blob)
   * Adding RDKit dependency for a base class RDKitBase that is used by several examples' derived classes.
   * Adding example for downloading OPV database info and analyzing with RDKit
   * Adding extra setup python files to tailor installs for app/cloud and (un)licensed versions
   * Freezing Miniconda version to version Miniconda3-py37_4.8.3-*platform*-x86_64.sh"


Version 0.9.8
======================
   * Examples for machine learning, image recognition for 'Digits' and 'Fashion'
   * Example for neural net prediction of bond dissociation energies using Alfabet
   * Example for complex P3HT workflow


Version 0.9.1
======================
   * Cloud management for Amazon and AWS
   * Initial development of Jupyterlab framework using ipywidgets
   * Examples for scaling with NWChem, LAMMPS and SPPARKS
   * Cloud images all enabled with generation of multi-node HPC cluster
   * Cloud images all enabled with creation of NFS shared directory