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Doci hamiltonian #704
Doci hamiltonian #704
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…rmion-rdmest into doci_hamiltonian
…ividual classes; this is unnecessary with the slight changes to PolynomialTensor
@obriente I merged master and fixed some merge issues but it seems like this branch somehow has your very long commit history in it. Is it possible to compress like you did with the other PRs? It seems to have content from cvjjm about derivatives which might be from another project. |
We found a Contributor License Agreement for you (the sender of this pull request), but were unable to find agreements for all the commit author(s) or Co-authors. If you authored these, maybe you used a different email address in the git commits than was used to sign the CLA (login here to double check)? If these were authored by someone else, then they will need to sign a CLA as well, and confirm that they're okay with these being contributed to Google. ℹ️ Googlers: Go here for more info. |
Hi Nick, taking a look through the commit history I think these are all relevant to this PR. (I think I've fixed the issues on my personal OF fork now.) Probably easiest to just leave this as is? |
@googlebot I fixed it. |
We found a Contributor License Agreement for you (the sender of this pull request), but were unable to find agreements for all the commit author(s) or Co-authors. If you authored these, maybe you used a different email address in the git commits than was used to sign the CLA (login here to double check)? If these were authored by someone else, then they will need to sign a CLA as well, and confirm that they're okay with these being contributed to Google. ℹ️ Googlers: Go here for more info. |
@cvjjm Can you consent? |
I have the OK from Legal, but it was decided that we need to sign a company wide CLA and for that we need a caretaker and documentation.... The wheels are turning but it will take a few more days. |
We found a Contributor License Agreement for you (the sender of this pull request), but were unable to find agreements for all the commit author(s) or Co-authors. If you authored these, maybe you used a different email address in the git commits than was used to sign the CLA (login here to double check)? If these were authored by someone else, then they will need to sign a CLA as well, and confirm that they're okay with these being contributed to Google. ℹ️ Googlers: Go here for more info. |
Changes look good to me. Unfortunately this PR is now also stuck because of the CLA. I already requested a CLA via the link https://cla.developers.google.com/ last Friday, but we haven't received anything to sign since. Have you had this happen previously? Unfortunately there is no contact on that page where I could ask what the status is. |
All (the pull request submitter and all commit authors) CLAs are signed, but one or more commits were authored or co-authored by someone other than the pull request submitter. We need to confirm that all authors are ok with their commits being contributed to this project. Please have them confirm that by leaving a comment that contains only Note to project maintainer: There may be cases where the author cannot leave a comment, or the comment is not properly detected as consent. In those cases, you can manually confirm consent of the commit author(s), and set the ℹ️ Googlers: Go here for more info. |
@cvjjm It looks like you can now consent. Covestro is showing up in the CLA list. |
@googlebot I consent. |
CLAs look good, thanks! ℹ️ Googlers: Go here for more info. |
Looks like we are finally ready to go! |
CLAs look good, thanks! ℹ️ Googlers: Go here for more info. |
@cvjjm Oh no! tests failed when I updated the branch. This is also happening on one of my PRs where I changed 1 line. I will get to the bottom of this. Something else is broken...not this PR. |
In fact I think it is related to your _issmall PR. Was that passing tests? |
@cvjjm okay it is not your PR. The "bug" was introduced by the the 1.6.1 release of scipy (which was released 2 days ago). There is a change that fixes a More info can be found here (scipy/scipy#13403). I will open a PR to fix the sparse routines and then circle back and merge this PR. |
CLAs look good, thanks! ℹ️ Googlers: Go here for more info. |
CLAs look good, thanks! ℹ️ Googlers: Go here for more info. |
* adding a class to represent DOCI Hamiltonians * Added new structure to DOCIHamiltonian class - tests currently not passing * Wrote and passed tests for hr1+hr2+hc * Few bugfixes * Tests passing, wooo! * Added a few tests, everything passes! * Added addition and subtraction to DOCIHamiltonian * Formatting * Formatting * Formatting * Formatting * Formatting * Fixed typo * Made n_body_tensors a property in PolynomialTensor (so that this can be overwritten) * Shifted hr1, hr2, and hc matrices back into main class instead of individual classes; this is unnecessary with the slight changes to PolynomialTensor * Started fixing bugs and writing tests * Fixed bugs * Formatting * Rewrote X,Y,Z terms * Changed get_tensor -> get_tensors * Removed requirement that n_body_tensors is always set in PT class * Fixed formatting, linting * Fixed typo * Formatting * Improving coverage * Format * Adding new PT functionality and tests * More coverage * Updates following Christians comments * Fixed linting * Removed leftover debugging statement Co-authored-by: Christian Gogolin <christian.gogolin@covestro.com> Co-authored-by: Tom O'Brien <teobrien@google.com>
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