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Update pybind so it works with newer python versions #103

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merged 1 commit into from Jul 16, 2023

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@bjorgve bjorgve commented Jul 16, 2023

I got some issues when I installed vampyr using python 3.11 since the pybind11 version didn't support it.

The code as it stands now appear to work, but I don't know if this is how it should be updated.

@bjorgve bjorgve requested a review from robertodr July 16, 2023 10:32
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codecov bot commented Jul 16, 2023

Codecov Report

Patch coverage has no change and project coverage change: +8.49 🎉

Comparison is base (bbe2319) 82.41% compared to head (9ba0026) 90.90%.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #103      +/-   ##
==========================================
+ Coverage   82.41%   90.90%   +8.49%     
==========================================
  Files          22        3      -19     
  Lines         910      187     -723     
==========================================
- Hits          750      170     -580     
+ Misses        160       17     -143     

see 19 files with indirect coverage changes

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@robertodr robertodr merged commit 415c083 into MRChemSoft:master Jul 16, 2023
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stigrj added a commit that referenced this pull request Dec 7, 2023
* Update readme

* Try to fix binder.yml workflow

* Do not run binder.yml on PRs

* Add quadrature to MWNode and FunctionTree

* Update src/vampyr/trees/trees.h

* Throw exceiption in 1D and 2D f_tree quadrature requests.

As suggested by Roberto. Thanks

* __add__ and __iadd__

* Update pybind so it works with newer python versions (#103)

* Fix RTD builds (#108)

* Moved dunders to impl__ implementation in trees (#104)




Co-authored-by: Roberto Di Remigio Eikås <roberto@totaltrash.xyz>

* Work on documentation

* Add hydrogen atom example

* Add helium atom

* Avoid killed kernel with badly defined analytic functions

* update convolution operator and add comment to error catch

* Add Beryllium atom notebook

* Update notebooks

* Update link to current mrcpp master

* Run clang-format

* Update MRCPP version to fetch

* Add matplotlib, safeguard in plotter.py

* Run black+isort on Python files

* better solvent notebook (#107)


Co-authored-by: Roberto Di Remigio Eikås <roberto@totaltrash.xyz>

* Add authorship and instruction cells above executable cells (#110)

* Remove repetition from `index.rst` (#112)

* linked vampyr to the timeevol branch of evgeniy's fork

* added _skbuild/ to .gitignore

* added complex apply

* added time evolution operator in 1d

* minor changes to convolutions.h

* Time evolution operator can now be imported

* added filter class to get filter matrices U, H0, and so on

* linked vampyr back to the master mrcpp branch

* added a time evolution test

* small changes proposed by a reviewer

* def test_time_evolution():

* documentation

* docs

* docs

* removed some stuff from notebook messing with other cells

* Preparing v1.0rc1

---------

Co-authored-by: Magnar Bjorgve <magnbjor@gmail.com>
Co-authored-by: Roberto Di Remigio Eikås <robertodr@users.noreply.github.com>
Co-authored-by: Roberto Di Remigio Eikås <roberto@totaltrash.xyz>
Co-authored-by: Gabriel <gabriel.a.gerez.s@uit.no>
Co-authored-by: edinvay <evgeni36@yandex.ru>
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2 participants