BingqingCheng/ASAP issues and pull requests

#62 - ValueError: Expected 2D array, got 1D array instead:

Issue - State: open - Opened by BianTieyuan about 2 months ago - 25 comments

#61 - TypeError: init() got an unexpected keyword argument 'rcut'

Issue - State: closed - Opened by sumanbhasker89 12 months ago - 2 comments

#60 - broken "-ua" option

Issue - State: open - Opened by gabor1 over 1 year ago - 5 comments

#59 - reproduce example from documentation

Issue - State: closed - Opened by lydiash over 3 years ago - 1 comment

#58 - no way to access atomic descriptors

Issue - State: open - Opened by bernstei over 3 years ago - 4 comments

#57 - compute_atomic_descriptors fails when sbs isn't passed in

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

#56 - Documentation

Pull Request - State: closed - Opened by BingqingCheng over 3 years ago

#55 - document --reducer-type in asap command line

Issue - State: open - Opened by bernstei over 3 years ago - 1 comment

#54 - Problems with installing ASAP

Issue - State: closed - Opened by gelzinyte almost 4 years ago - 6 comments

#53 - Documentation

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

#52 - multiple maps with the same PCA vectors

Issue - State: open - Opened by bernstei almost 4 years ago - 2 comments

#51 - documentation of python interface

Issue - State: open - Opened by bernstei almost 4 years ago - 4 comments

#50 - clingo not available on CentOS 7 or OS X

Issue - State: closed - Opened by bernstei almost 4 years ago - 2 comments

#49 - Update readme

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

#48 - Documentation

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

#47 - Fix tests - KPCA test mainly

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

#46 - Documentation

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

#45 - DScribe now supports coherent averaging

Issue - State: closed - Opened by gabor1 almost 4 years ago - 3 comments

#44 - Allow additional data to be loaded for map

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

#43 - Revert "Added support for CSV files"

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

#42 - Added support for CSV files

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

#41 - Parrallelization

Pull Request - State: closed - Opened by BingqingCheng about 4 years ago

#40 - Add ability to save maps as ChemiScope inputs

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

#39 - parallelise descriptor computation.

Issue - State: closed - Opened by zhubonan about 4 years ago - 3 comments

#38 - show progress bar

Issue - State: closed - Opened by zhubonan about 4 years ago - 1 comment

#37 - Added the completion script to the repository

Pull Request - State: closed - Opened by zhubonan about 4 years ago

#36 - no apparent way to control SOAP hypers in asap command, and defaults aren't great

Issue - State: closed - Opened by bernstei about 4 years ago - 8 comments

#35 - How do I add new dependencies to the continuous integration build?

Issue - State: closed - Opened by Ryan-Rhys about 4 years ago - 3 comments

#34 - Ryan/photoswitch

Pull Request - State: closed - Opened by Ryan-Rhys about 4 years ago

#33 - Committing images xyz files and csv file for the photoswitch example.

Pull Request - State: closed - Opened by Ryan-Rhys about 4 years ago

#32 - Fix serialisation

Pull Request - State: closed - Opened by zhubonan about 4 years ago

#31 - Example CLI interface using click

Pull Request - State: closed - Opened by zhubonan about 4 years ago - 2 comments

#30 - Ryan/dev work

Pull Request - State: open - Opened by Ryan-Rhys about 4 years ago

#29 - Re-design of the atomic/global descriptor generation process

Pull Request - State: closed - Opened by BingqingCheng about 4 years ago - 2 comments

#28 - Fix a typo affecting serialisation

Pull Request - State: closed - Opened by zhubonan about 4 years ago

#27 - consider using `click` to streamline the cli

Issue - State: closed - Opened by zhubonan about 4 years ago

#26 - Atomic 2 global

Pull Request - State: closed - Opened by BingqingCheng about 4 years ago

#25 - pca.py defaults

Issue - State: closed - Opened by Ryan-Rhys about 4 years ago

#24 - Attempting to update clustering.py script.

Pull Request - State: closed - Opened by Ryan-Rhys about 4 years ago

#23 - clustering.py doesn't work

Issue - State: closed - Opened by BingqingCheng about 4 years ago - 3 comments

#22 - Tsne has no transform

Issue - State: closed - Opened by BingqingCheng about 4 years ago - 9 comments

#21 - cur column select new implementation

Pull Request - State: closed - Opened by stenczelt about 4 years ago - 5 comments

#20 - Ryan/tsne

Pull Request - State: closed - Opened by Ryan-Rhys about 4 years ago - 4 comments

#19 - Sparsified KPCA

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

#18 - Pca

Pull Request - State: closed - Opened by BingqingCheng about 4 years ago

#17 - KerelPCA class + unittests

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

#16 - Added FCHL19 representation. Not working for periodic systems so far.

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

#15 - KPCA: projection of arbitrary vector after kpca is done

Issue - State: closed - Opened by stenczelt over 4 years ago - 5 comments
Labels: enhancement, wontfix

#14 - centring in KPCA

Issue - State: closed - Opened by stenczelt over 4 years ago - 1 comment

#13 - modularisatio now starting from the master branch

Pull Request - State: closed - Opened by stenczelt over 4 years ago

#12 - modularisation

Pull Request - State: closed - Opened by stenczelt over 4 years ago - 2 comments

#11 - python package

Issue - State: open - Opened by gabor1 over 4 years ago - 13 comments