Docker prep

[mauvais2]

• Updated the docker files and makefile after tests.
• CPU has been tested and pushed to docker hub. The other platforms have not been tested <cuda|rocm|mchip>.
• Updated some documents wrt the updates.

Example:

To build:

make build-docker PLATFORM=cpu ENV=prod

To start a docker container:

docker run -it -p 8888:8888 -v ${PWD}:/home atomsci/atomsci-ampl:v1.8.0-cpu bas

Once the container is tested,

To push:

make push-docker PLATFORM=cpu ENV=prod

To verify:

Go to https://hub.docker.com/r/atomsci/atomsci-ampl and check if the versions/tags exist on docker hub.

To pull:

docker pull atomsci/atomsci-ampl:latest

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.

@@           Coverage Diff           @@
##           master     #441   +/-   ##
=======================================
  Coverage   52.90%   52.91%           
=======================================
  Files          38       38           
  Lines       12205    12205           
=======================================
+ Hits         6457     6458    +1     
+ Misses       5748     5747    -1     

Flag	Coverage Δ
unittests	52.91% <ø> (+<0.01%)	⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.
see 1 file with indirect coverage changes

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.
• 📦 JS Bundle Analysis: Save yourself from yourself by tracking and limiting bundle sizes in JS merges.