Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / xanaduai/graddft issues and pull requests

#97 - Nuclear gradients: Stresses

Issue - State: open - Opened by jackbaker1001 10 months ago

#96 - Nuclear gradients: Forces

Issue - State: open - Opened by jackbaker1001 10 months ago

#95 - Updated experiment scripts

Pull Request - State: closed - Opened by PabloAMC 10 months ago

#94 - Exporting models to use in popular DFT codes

Issue - State: open - Opened by jackbaker1001 10 months ago

#93 - Add periodic boundary conditions with full 1BZ sampling

Pull Request - State: closed - Opened by jackbaker1001 11 months ago

#92 - Bug fix: gamma point PBC code now works in SCF mode

Pull Request - State: closed - Opened by jackbaker1001 11 months ago

#91 - Gamma point calculations with PBCs: solids

Pull Request - State: closed - Opened by jackbaker1001 11 months ago

#90 - Deleting the unused branches

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

#89 - Update example_molecule_01.ipynb

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

#88 - Add colab buttons to the notebooks

Pull Request - State: closed - Opened by PabloAMC about 1 year ago - 2 comments
Labels: enhancement

#87 - Update README.md

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

#86 - Update README.md

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

#85 - README.md simplifications

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#84 - Add periodic boundary conditions

Issue - State: closed - Opened by PabloAMC about 1 year ago - 4 comments
Labels: enhancement

#83 - Sharding the computation between GPUs

Issue - State: open - Opened by PabloAMC about 1 year ago - 5 comments
Labels: enhancement

#82 - Additional docstrings

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

#81 - 36 rename some of the functions

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

#80 - Figure out Google collab integration for example notebooks

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 3 comments

#79 - 78 make basic and intermediate examples into notebooks

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

#78 - Make basic and intermediate examples into notebooks

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#77 - Update README.md

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#76 - Add caption to animation in README.md

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#75 - Light and dark mode animations in README

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#72 - The return of the NaN

Issue - State: open - Opened by jackbaker1001 about 1 year ago - 8 comments

#71 - There is still checkpointing and other files in the repo

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 2 comments

#70 - Add "Open in colab" button in the jupyter notebook.

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

#69 - Add an "Open in colab" button to the jupyter notebook in the examples folder

Issue - State: closed - Opened by PabloAMC about 1 year ago
Labels: enhancement

#68 - Getting started jupyter notebook included as a basic tutorial

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#67 - Do we want to make Grad DFT pip-listed and installable?

Issue - State: open - Opened by PabloAMC about 1 year ago - 1 comment
Labels: question, wontfix

#66 - Integration with Jax-XC

Issue - State: open - Opened by PabloAMC about 1 year ago - 2 comments
Labels: enhancement

#65 - Reduce CI costs and time

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#64 - Reduce CI costs

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#63 - 18 useful functionality should be loadable from top level module

Pull Request - State: closed - Opened by PabloAMC about 1 year ago - 2 comments

#62 - Various test tidy-ups and removal of Pubchempy dependence

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#61 - Remove all the from grad_dft.file import function, particularly from examples

Issue - State: closed - Opened by PabloAMC about 1 year ago - 3 comments

#60 - Give credit to PySCF

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

#59 - 37 removing stop gradient for the non xc energy calculation

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

#57 - 52 make clipping constant consistent throughout the code

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

#56 - Clip constant set to 1e-30, scf_train_loops returns (energy, molecule)

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

#55 - Remove Pubchempy dependence from tests

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#53 - Implement a less computationally demanding version of LYP

Issue - State: open - Opened by PabloAMC about 1 year ago - 1 comment

#52 - Make clipping constant consistent throughout the code

Issue - State: closed - Opened by PabloAMC about 1 year ago

#51 - 16 fix failing examples

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

#50 - Demonstrate parallel execution of a loss function

Issue - State: open - Opened by jackbaker1001 about 1 year ago - 3 comments

#49 - Better documentation and jaxtyping fixing

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

#48 - 20 implement the harris foulkes energy

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

#47 - Fixing VWN and PW92

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

#46 - Bug in the calculation of the correlation energy

Issue - State: closed - Opened by PabloAMC about 1 year ago - 1 comment
Labels: bug

#45 - Fixing unstable B88/B3LYP tests

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#44 - Fix unstable B88 tests

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#43 - Implement new loss functions in `train.py`

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 1 comment

#42 - Fixes for jaxtyping to work

Pull Request - State: closed - Opened by PabloAMC about 1 year ago - 5 comments

#41 - Jitted version of linear mixing implemented

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#40 - Make linear mixing SCF code Jittable

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#39 - Give credit to PySCF in accordance to licensing

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 1 comment

#37 - Removing stop_gradient for the non XC energy calculation

Issue - State: closed - Opened by PabloAMC about 1 year ago - 5 comments
Labels: enhancement

#36 - Rename some of the functions

Issue - State: closed - Opened by PabloAMC about 1 year ago - 5 comments
Labels: Priority

#35 - Stable `eigh` for degenerate eigenvalues

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#34 - Removed config file and config directory. It isn't used

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#33 - Have `molecule_predictor` optionally return densities as well as energies

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 2 comments

#32 - Substitute PyTyping by JAXTyping

Issue - State: closed - Opened by PabloAMC about 1 year ago - 10 comments
Labels: documentation, enhancement

#31 - Remove config file

Issue - State: closed - Opened by PabloAMC about 1 year ago - 1 comment

#30 - Replace the coulomb potential calculation by the function

Issue - State: closed - Opened by PabloAMC about 1 year ago - 1 comment
Labels: good first issue

#29 - Make an example notebook displaying the different kind of loss functions

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 2 comments

#28 - Simple linear mixer SCF loop which is differentiable

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#27 - Make a differentiable SCF procedure

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 2 comments

#26 - Differentiable general eigenvalue problem for hermitian matrices

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#25 - Numerical stability during autodifferentiation of eigh

Issue - State: closed - Opened by PabloAMC about 1 year ago - 9 comments
Labels: bug

#24 - Setting up Github actions

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#23 - Run install and existing tests in CI

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#22 - Deleted checkpoints and moved deepmind model

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#21 - Testing the non xc part of the total energy

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#20 - Implement the Harris-Foulkes energy

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 8 comments

#19 - Testing the Non-XC part of the total energy

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 1 comment
Labels: testing

#18 - Useful functionality should be loadable from top-level module

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 1 comment
Labels: enhancement

#17 - Correctness checks

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 10 comments
Labels: invalid

#16 - Fix failing examples

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 6 comments
Labels: bug

#15 - Simplify README.md

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 7 comments

#14 - Doc strings need to be implemented where missing

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 4 comments
Labels: Priority

#13 - Implement a limited number of high priority unit tests

Issue - State: open - Opened by jackbaker1001 about 1 year ago - 2 comments
Labels: enhancement

#12 - Run existing tests and install in the CI

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 1 comment

#11 - Re-implement tests using Pytest

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 4 comments

#10 - Understand/fix existing integration tests

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 2 comments
Labels: bug

#9 - Design a pretty icon for the repo README.md

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 1 comment
Labels: enhancement, Priority

#8 - Formatting and linting

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#7 - Add license and licensing strings to python modules

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago

#6 - Formatting and linting

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 2 comments

#5 - Add license and licensing strings to python modules

Issue - State: closed - Opened by jackbaker1001 about 1 year ago
Labels: documentation

#4 - Installation with pip and install instructions

Pull Request - State: closed - Opened by jackbaker1001 about 1 year ago
Labels: enhancement

#3 - Implementing a documentation method

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 3 comments

#2 - Adding install instructions

Issue - State: closed - Opened by jackbaker1001 about 1 year ago

#1 - Repo memory is high and contains things that should probably be elsewhere.

Issue - State: closed - Opened by jackbaker1001 about 1 year ago - 5 comments