Latest progress

[crisely09]

Description

The idea is to have something simple, clean and stable to be presented in June.
Many things need to be done, including a little re-arrangement.

Todos

Points that this PR will accomplish.

• Expand functional options for PySCF embedding potential (we are using LDA only no, maybe
  allow also GGAs, higher rung functionals seem unnecessary).
• Write embedding potential for Psi4.
• Change some info in dictionaries to attributes.
• Improve Post-SCF class. I don't completely like the structure, particularly the use of embedding
  potential information.
• Add wrapper for adcc.
• Write proper post-SCF class for Q-Chem?? Maybe not.
• Incorporate Embedding SCFs for PySCF and Psi4 inside each library (like FDE-TDDFT).
• Update the json file in translate to cover many more basis (This I plan to do it with a script).
• Make examples for each functionality.
• Build documentation.
• Improve .md to describe installation and dependencies.

Questions

• How to couple the inside-library code with Taco?

[codecov-io]

Codecov Report

❗ No coverage uploaded for pull request base (progress@f919890). Click here to learn what that means.
The diff coverage is n/a.

[crisely09]

So, it seems to have problems building with Mac, I don't know why.

[maxscheurer]

Maybe try installing pyscf via conda?

conda config --append channels pyscf
and
conda install pyscf

[crisely09]

LOL it works for Mac but screws up the Linux built, is there a way to use one for Mac and the other for Linux?

[maxscheurer]

Let's drop Python 3.6 on Travis. I don't know why it crashed on Linux Py 3.7 though...
Some tests pass and then it's broken without error message.

[crisely09]

It's so WEIRD. I have no idea of what is happening.

[crisely09]

Ha! 💃 not the best, but it works.

[maxscheurer]

Can you remove the taco/embedding/.cc_gridfns.cpp.swp file (most likely committed by accident...).

[lgtm-com]

This pull request introduces 8 alerts and fixes 1 when merging cfa1fa1 into 6ceed50 - view on LGTM.com

new alerts:

• 4 for Unused import
• 1 for First parameter of a method is not named 'self'
• 1 for Module is imported more than once
• 1 for Unused local variable
• 1 for Variable defined multiple times

fixed alerts:

• 1 for Unused exception object

[lgtm-com]

This pull request introduces 12 alerts and fixes 1 when merging faf2b7e into 6ceed50 - view on LGTM.com

new alerts:

• 5 for Unused local variable
• 4 for Unused import
• 1 for First parameter of a method is not named 'self'
• 1 for Module is imported more than once
• 1 for Variable defined multiple times

fixed alerts:

• 1 for Unused exception object

[lgtm-com]

This pull request introduces 12 alerts and fixes 1 when merging b9bc0ca into 6ceed50 - view on LGTM.com

new alerts:

• 5 for Unused local variable
• 4 for Unused import
• 1 for First parameter of a method is not named 'self'
• 1 for Module is imported more than once
• 1 for Variable defined multiple times

fixed alerts:

• 1 for Unused exception object

[lgtm-com]

This pull request introduces 12 alerts and fixes 1 when merging d83bee5 into 6ceed50 - view on LGTM.com

new alerts:

• 5 for Unused local variable
• 4 for Unused import
• 1 for First parameter of a method is not named 'self'
• 1 for Module is imported more than once
• 1 for Variable defined multiple times

fixed alerts:

• 1 for Unused exception object

[lgtm-com]

This pull request introduces 12 alerts and fixes 1 when merging c32dece into 6ceed50 - view on LGTM.com

new alerts:

• 5 for Unused local variable
• 4 for Unused import
• 1 for First parameter of a method is not named 'self'
• 1 for Module is imported more than once
• 1 for Variable defined multiple times

fixed alerts:

• 1 for Unused exception object

[lgtm-com]

This pull request introduces 12 alerts and fixes 1 when merging 4229f22 into 6ceed50 - view on LGTM.com

new alerts:

• 5 for Unused local variable
• 4 for Unused import
• 1 for First parameter of a method is not named 'self'
• 1 for Module is imported more than once
• 1 for Variable defined multiple times

fixed alerts:

• 1 for Unused exception object