MRChemSoft/vampyr issues and pull requests

#105 - Haar missing implementations

Issue - State: open - Opened by edinvay about 1 year ago

#104 - Moved dunders to impl__ implementation in trees

Pull Request - State: open - Opened by bjorgve about 1 year ago - 3 comments

#103 - Update pybind so it works with newer python versions

Pull Request - State: closed - Opened by bjorgve about 1 year ago - 1 comment

#102 - add and iadd

Pull Request - State: closed - Opened by robertodr about 1 year ago - 3 comments

#101 - Loss of precision with `+=`

Issue - State: open - Opened by ilfreddy over 1 year ago - 8 comments

#100 - Add quadrature to MWNode and FunctionTree

Pull Request - State: closed - Opened by bjorgve over 1 year ago - 5 comments

#99 - Update readme

Pull Request - State: closed - Opened by bjorgve over 1 year ago - 3 comments

#98 - CartesianConvolution

Pull Request - State: closed - Opened by stigrj over 1 year ago - 1 comment

#97 - Add ZeroTree ctor and return self on setZero and normalize

Pull Request - State: closed - Opened by stigrj over 1 year ago

#96 - Documentation

Pull Request - State: closed - Opened by bjorgve over 1 year ago - 2 comments

#95 - Add hydrogen and helium example for the documentation

Issue - State: open - Opened by bjorgve over 1 year ago

#94 - To do Magnar

Issue - State: open - Opened by bjorgve over 1 year ago - 1 comment

#93 - Some CI improvements

Pull Request - State: closed - Opened by robertodr over 1 year ago - 2 comments

#92 - Ditch Python 3.7 and include 3.11

Pull Request - State: closed - Opened by robertodr over 1 year ago - 2 comments

#91 - Link stdc++fs explicitly also for Intel compilers

Pull Request - State: closed - Opened by robertodr over 1 year ago - 1 comment

#90 - Link to `stdc++fs` on GCC<9.1 and LLVM<9.0

Pull Request - State: closed - Opened by robertodr over 1 year ago - 1 comment

#89 - Require newer gnu g++ compiler

Issue - State: closed - Opened by bjorgve over 1 year ago

#88 - Update `conf.py`

Pull Request - State: closed - Opened by robertodr almost 2 years ago - 1 comment

#87 - separate enviroment for conda install and binder

Pull Request - State: closed - Opened by bjorgve almost 2 years ago - 1 comment

#86 - Add solvent notebook to docs

Pull Request - State: closed - Opened by Gabrielgerez almost 2 years ago - 2 comments

#85 - VAMPyR doesn't work with MRCPP 1.4.1 installed from conda

Issue - State: closed - Opened by bjorgve almost 2 years ago

#84 - Begin work on documentation

Pull Request - State: closed - Opened by bjorgve almost 2 years ago - 5 comments

#83 - MPI VAMPyR

Pull Request - State: open - Opened by robertodr about 2 years ago

#82 - Add pre-commit hooks and reformat codebase

Pull Request - State: closed - Opened by robertodr about 2 years ago - 1 comment

#81 - Pip editable installations

Pull Request - State: closed - Opened by robertodr about 2 years ago - 3 comments

#80 - Remember to fix the missing getBuildPrec() from MRCPP

Issue - State: closed - Opened by stigrj over 2 years ago

#79 - Add zenodo badge

Pull Request - State: closed - Opened by stigrj over 2 years ago - 1 comment

#78 - Features for paper

Issue - State: open - Opened by bjorgve over 2 years ago

#77 - add dot of two vectors

Pull Request - State: closed - Opened by Gabrielgerez over 2 years ago - 2 comments

#76 - cannot access dot product between two vectors in new vampyr

Issue - State: closed - Opened by Gabrielgerez over 2 years ago - 3 comments

#75 - Cherry-pick path fix from master

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 2 comments

#74 - Bugfix remove excess lib and edit relative paths

Pull Request - State: closed - Opened by bjorgve almost 3 years ago - 4 comments

#73 - Bump next expected version

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#72 - Prepare v0.2rc0

Pull Request - State: closed - Opened by stigrj almost 3 years ago

#71 - Make CTest runnable without setting PYTHONPATH

Pull Request - State: closed - Opened by robertodr almost 3 years ago - 1 comment

#70 - Center and bounds

Pull Request - State: closed - Opened by bjorgve almost 3 years ago - 2 comments

#69 - Update installation instructions

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#68 - Fix zenodo.yml to show all contributors in citation

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#67 - Dead kernels

Issue - State: open - Opened by bjorgve almost 3 years ago - 5 comments

#66 - Add FunctionMap

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#65 - Make use of new MRCPP functionality

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#64 - Advanced submodule

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 9 comments

#63 - `pip install` is broken

Issue - State: closed - Opened by robertodr almost 3 years ago - 3 comments

#62 - Fix pip install

Pull Request - State: closed - Opened by robertodr almost 3 years ago - 3 comments

#61 - Projectors

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 7 comments

#60 - Update install instructions in README

Issue - State: closed - Opened by robertodr almost 3 years ago

#59 - Compliance with PEP440, PEP517, and PEP518

Pull Request - State: closed - Opened by robertodr almost 3 years ago - 6 comments

#58 - Add examples directory (?)

Pull Request - State: closed - Opened by bjorgve almost 3 years ago - 4 comments

#57 - Fix readthedocs

Pull Request - State: closed - Opened by ilfreddy almost 3 years ago

#56 - Fix readthedocs

Pull Request - State: closed - Opened by ilfreddy almost 3 years ago

#55 - Adds missing file

Pull Request - State: closed - Opened by ilfreddy almost 3 years ago

#54 - Configuration files for documentation

Pull Request - State: closed - Opened by ilfreddy almost 3 years ago

#53 - Remove get

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#52 - Add plottable scaling and wavelet functions

Pull Request - State: closed - Opened by bjorgve almost 3 years ago - 2 comments

#51 - Callable operators

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 1 comment

#50 - Add deepCopy and arithmetic operator overloads

Pull Request - State: closed - Opened by stigrj about 3 years ago - 4 comments

#49 - VAMPyR-1.0 (or future) wishlist

Issue - State: open - Opened by stigrj about 3 years ago - 3 comments
Labels: discussion

#48 - Clean up and update mrcpp

Pull Request - State: closed - Opened by stigrj about 3 years ago - 15 comments

#47 - Add conda installation instructions

Pull Request - State: closed - Opened by stigrj almost 4 years ago - 1 comment

#46 - Remove Travis badge

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 2 comments

#45 - Use GitHub actions instead of Travis

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 2 comments

#44 - Cherry picks

Pull Request - State: closed - Opened by robertodr almost 4 years ago

#43 - Remove integration with Palisade

Pull Request - State: closed - Opened by robertodr almost 4 years ago

#42 - Remove Palisade workflow

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 1 comment

#41 - First release candidate

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 2 comments

#40 - Bump VERSION

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 7 comments

#39 - Prepare first release

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 4 comments

#38 - Create GitHub action

Pull Request - State: closed - Opened by robertodr almost 4 years ago

#37 - Fix deadlock when project analytic functions

Pull Request - State: closed - Opened by robertodr almost 4 years ago

#36 - Fix bindings for Gaussian inheritance hierarchy

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 7 comments

#35 - Add printer to FunctionTree

Pull Request - State: closed - Opened by bjorgve about 4 years ago - 1 comment

#34 - Update multiply

Pull Request - State: closed - Opened by bjorgve about 4 years ago - 24 comments

#33 - Restart work on using the MRCPP conda package

Pull Request - State: closed - Opened by robertodr over 4 years ago - 5 comments

#32 - All dimensions are belong to us

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 6 comments

#31 - Try using MRCPP conda package

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 7 comments

#30 - Deadlock on projection of analytic functions

Issue - State: closed - Opened by bjorgve almost 5 years ago - 5 comments
Labels: bug

#29 - Project gaussian instead of analytic function in test

Pull Request - State: closed - Opened by bjorgve almost 5 years ago - 1 comment

#28 - Test suite review

Issue - State: closed - Opened by robertodr almost 5 years ago - 1 comment
Labels: testing

#27 - Additional fixes for compilation and testing

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 2 comments

#26 - Provide 1D, 2D, 3D bindings as submodules of vampyr

Issue - State: closed - Opened by robertodr almost 5 years ago - 5 comments
Labels: enhancement

#25 - Tests should be split into different files too

Issue - State: closed - Opened by robertodr almost 5 years ago
Labels: enhancement, testing

#24 - Split files

Pull Request - State: closed - Opened by evelinbatt about 5 years ago - 7 comments

#23 - Fix python detection for pyenv

Pull Request - State: closed - Opened by bjorgve over 5 years ago - 10 comments

#22 - Remove submodule update from README instructions

Pull Request - State: closed - Opened by stigrj over 5 years ago - 1 comment

#21 - Simplify CMake

Pull Request - State: closed - Opened by robertodr over 5 years ago - 6 comments

#20 - Update external/mrcpp

Pull Request - State: closed - Opened by bjorgve almost 6 years ago - 3 comments

#19 - Remove Dockerfile, switch to MRChem image

Pull Request - State: closed - Opened by robertodr almost 6 years ago - 1 comment

#18 - Make MRA printer

Pull Request - State: closed - Opened by bjorgve almost 6 years ago - 1 comment

#17 - Examples are updated to allow for omp

Pull Request - State: closed - Opened by bjorgve almost 6 years ago - 2 comments

#16 - Add some functionality

Pull Request - State: closed - Opened by bjorgve almost 6 years ago - 1 comment

#15 - Update README.md

Pull Request - State: closed - Opened by stigrj almost 6 years ago - 1 comment

#14 - Patch vampyr with new mrcpp

Pull Request - State: closed - Opened by bjorgve almost 6 years ago - 1 comment

#13 - Add CircleCI badge to README

Pull Request - State: closed - Opened by stigrj almost 6 years ago - 1 comment

#12 - Use custom image for VAMPyR

Pull Request - State: closed - Opened by robertodr almost 6 years ago - 2 comments

#11 - Failing build on CircleCI

Issue - State: closed - Opened by stigrj almost 6 years ago - 1 comment

#10 - Fix gradient and copy

Pull Request - State: closed - Opened by stigrj almost 6 years ago

#9 - Fix gradient and copy

Pull Request - State: closed - Opened by bjorgve almost 6 years ago

#8 - Remove Python 3.5 requirement

Pull Request - State: closed - Opened by stigrj almost 6 years ago

#7 - Fix gradient and copy

Pull Request - State: closed - Opened by bjorgve almost 6 years ago - 1 comment

#6 - Add Travis CI config

Pull Request - State: closed - Opened by stigrj almost 6 years ago - 4 comments

GitHub / MRChemSoft/vampyr issues and pull requests