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sokolov-group / sqa_plus

Enhanced implementation of Second Quantization Algebra
GNU General Public License v3.0
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sqa_plus on Python3 #6

Open DanielCalero1 opened 10 months ago

DanielCalero1 commented 10 months ago

Hi, I am currently starting to work with sqa library. I am wondering, is there any reason why you kept it on Python2? Is there any place where I can find a Python 3 version of the library?. I am actually working on update it to Python3, but I wouldn't want to do the work if is already done.

Thank you.

sokolov-group commented 10 months ago

Hi. We have a version that is 99% Python 3, which has an issue that we still need to address. The issue is in the sorting step of combine term function that performs the sorting in the way that is no longer supported by Python 3. We made a few attempts to resolve the issue, but these resulted in expressions with more terms than in the Python 2 version. This is certainly high on our priority list. Unfortunately, the Python 3 code is ~ 1 year old and there have been significant changes in SQA+ since then, so merging it with the main branch may not be easy. Let me ping @carlosevmoura and @iliamazin to see if they have anything to add here.

sokolov-group commented 10 months ago

Follow up: we will look into updating our Python 3 branch today or tomorrow. If it is easy to update, then we will push it to GitHub. Then you are welcome to look into the sorting issue. If you don't want to wait, you are welcome to update the entire code yourself and create a PR. Most changes are trivial, with only 2-3 that require some attention.

sokolov-group commented 10 months ago

It turned out that many issues have already been addressed in the main branch. I created a new branch called python_3 where I addressed a few smaller compatibility problems. One issue that still remains is in the sorting step where creOp and desOp are compared. This is described here (https://portingguide.readthedocs.io/en/latest/comparisons.html). Once this problem is solved, there will be another issue in the sort() step of the combineTerms function. Unfortunately, I don't have bandwidth to work on this right now, so you are welcome to contribute this fix. We would be happy to test the fix on our end.

DanielCalero1 commented 2 months ago

Sorry for the very late reply. I have a version of sqa in python 3 that according to several test I've done is working pretty good. Unfortunately, when I started translating the library I did not know about this enhanced version of the library so my python3 version is of the standard sqa.

I the near future I will try to do the same fixes I did in the standard library for sqa_plus. If it works, I will open a PR.

ssh2 commented 2 months ago

Thanks, that would be great. We haven't had a chance to address this yet. All of the new code should be Python 3 compatible, so it may be a matter of just merging the two together, although I guess this would depend on how much your Python 3 version is different from the original one.