Ecosyste.ms: Issues

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

GitHub / SINGROUP/dscribe issues and pull requests

#147 - MBTR k2, k3

Issue - State: open - Opened by sandipgiri576 about 1 month ago

#146 - Inconsistency of Numerical SOAP Derivative with Finite-Difference Test

Issue - State: closed - Opened by collinlewin 3 months ago - 2 comments

#145 - Can not Flatten CoulombMatrix

Issue - State: closed - Opened by geoffreyweal 4 months ago - 3 comments

#144 - Molecular representations for bio-molecules

Issue - State: closed - Opened by CalmScout 5 months ago - 1 comment

#143 - Acsf fix

Pull Request - State: closed - Opened by lauri-codes 5 months ago

#141 - SOAP_sparse=True

Issue - State: closed - Opened by mansoure37 5 months ago - 2 comments

#139 - Segmentation fault in creation of SOAP descriptor

Issue - State: closed - Opened by OHANAN1 6 months ago - 4 comments

#138 - ACSF G5 values

Issue - State: closed - Opened by hmhoseini 6 months ago - 2 comments

#136 - MBTR

Issue - State: closed - Opened by mansoure37 7 months ago - 3 comments

#135 - issue with "species"

Issue - State: closed - Opened by lundnguy 9 months ago - 2 comments

#134 - Use correct SOAP polynomial RBF

Pull Request - State: closed - Opened by pujaltes 9 months ago

#133 - SOAP polynomial RBF error

Issue - State: closed - Opened by pujaltes 9 months ago - 3 comments

#132 - Analytic Integral of SH expansion coefficients

Issue - State: closed - Opened by hypefolder 10 months ago - 2 comments

#131 - Segmentation fault in SOAP for l_max > 9

Issue - State: closed - Opened by aminsakic 10 months ago - 2 comments

#129 - Similarity value is different between equivalent atoms

Issue - State: closed - Opened by Firaskigali 11 months ago - 5 comments

#126 - V2.1.0

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

#125 - Base class update

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

#124 - Numpy operations on sparsed derivatives

Issue - State: open - Opened by VondrakMar about 1 year ago - 5 comments

#123 - fixing proposal for problems with dscribe.ext module in python 3.11.4

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

#122 - Base class update

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

#121 - ACSF.create cannot accept cartesian positions as "centers" parameter

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

#119 - Mu 1 nu 1 soap compression

Pull Request - State: closed - Opened by jlparkI about 1 year ago - 6 comments

#117 - V2.0.1

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

#116 - API compatibility is broken since 0696656

Issue - State: closed - Opened by link89 about 1 year ago - 1 comment

#115 - Fix code sample in README

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

#114 - SOAP feature compression

Pull Request - State: closed - Opened by jlparkI over 1 year ago - 4 comments

#113 - [Bug] Error in SOAP derivatives when using weighting.

Issue - State: closed - Opened by Mads-PeterVC over 1 year ago - 2 comments

#112 - The example in README.md is not correct

Issue - State: closed - Opened by phys-chem over 1 year ago - 1 comment

#110 - Descriptor that recognizes each atom of the same species differently

Issue - State: closed - Opened by siddarthachar over 1 year ago - 1 comment

#107 - change-np-int-to-int

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

#106 - Error with np.str (NumPy >= 1.24)

Issue - State: closed - Opened by jorisparet over 1 year ago - 1 comment

#104 - SOAP attach derivatives

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

#103 - MBTR smooth_cutoff fix and derivatives

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

#101 - Use np.str_ instead of removed np.str

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

#99 - Added missing basis premultiplier to B^{-1} matrix

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

#98 - Add MBTR derivatives

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

#97 - Numerical SOAP derivatives for periodic systems

Issue - State: closed - Opened by Nilsgoe almost 2 years ago - 6 comments

#96 - Identical geometry but similarity < 1

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

#95 - Analytical derivatives of SOAP

Issue - State: closed - Opened by VondrakMar about 2 years ago - 4 comments

#92 - V1.2.2

Pull Request - State: closed - Opened by lauri-codes about 2 years ago

#91 - Potential memory leak in MBTR

Issue - State: open - Opened by braxtonowens about 2 years ago - 2 comments

#90 - Naming incosistency of rcut in SOAP and MBTR

Issue - State: closed - Opened by Petkomat about 2 years ago - 2 comments

#89 - `CoulombMatrix(permutation="sorted_l2")` is not symmetric

Issue - State: closed - Opened by juntyr over 2 years ago - 5 comments

#86 - conda channel has no function for features' derivatives

Issue - State: closed - Opened by liudy02 over 2 years ago

#85 - Descsize of ASCF

Issue - State: closed - Opened by zhuangyuan97 over 2 years ago - 1 comment

#83 - SOAP computation hangs when `calc` is not `None` in ASE trajectory

Issue - State: open - Opened by tsitsvero over 2 years ago - 2 comments

#80 - Please make dscribe available at conda-forge/osx-arm64 channel

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

#79 - dscribe setup broken with py 3.10.1?

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

#76 - Issue with the Coulomb matrix descriptor

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

#75 - Fix some C++ compiler warnings

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

#74 - GNU compiler warnings

Issue - State: open - Opened by ritwit almost 3 years ago - 1 comment

#73 - AttributeError: 'SOAP' object has no attribute '_check_system_list'

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

#72 - TensorFlow implementations of ForceField example

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

#71 - Memory leak fix

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

#70 - 'nan' value occur in acsf descriptors

Issue - State: closed - Opened by zjujdj almost 3 years ago - 8 comments

#69 - Memory leak when computing multiple SOAPs in the same script

Issue - State: closed - Opened by bbaillif almost 3 years ago - 6 comments

#68 - Feature vector - "feature names"

Issue - State: open - Opened by materialsguy about 3 years ago - 2 comments

#67 - Global similarity

Issue - State: closed - Opened by zdcao121 over 3 years ago - 3 comments

#66 - change default SOAP datatype to float64

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

#65 - Dimensions of SOAP

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

#64 - About the meaning of rcut in SOAP class

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

#63 - SOAP derivatives symmetry issue?

Issue - State: closed - Opened by coolcodecamper over 3 years ago - 7 comments

#62 - Physical Meaning of SOAP feature ?

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

#61 - Issue when initializing SOAP instance

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

#59 - Unable to set n_jobs to -1

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

#58 - SOAP descriptors of different species too similar?

Issue - State: closed - Opened by ryokbys over 3 years ago - 8 comments

#57 - installation error with pip

Issue - State: closed - Opened by beef-broccoli over 3 years ago - 3 comments

#56 - API wishlist: convenience function to obtain all derivatives at once

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

#55 - Docs seem to be broken

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

#54 - formula for SOAP power spectrum in the tutorial.

Issue - State: closed - Opened by negf about 4 years ago - 5 comments

#53 - Value Error with small n_atoms_max in matrix descriptor

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

#52 - Modifications for LMBTR for Element Encoding

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

#51 - Reading in molecules

Issue - State: closed - Opened by dangthatsright over 4 years ago - 4 comments

#50 - typo in the main README

Issue - State: closed - Opened by gabor1 over 4 years ago - 1 comment

#49 - analytical derivatives w.r.t Cartesian coordinates

Issue - State: closed - Opened by coolcodecamper over 4 years ago - 2 comments

#48 - symmetry of terms for multi-species descriptor

Issue - State: closed - Opened by gabor1 over 4 years ago - 9 comments
Labels: bug

#47 - extracting features using MBTR for crystals

Issue - State: closed - Opened by k-kian over 4 years ago - 6 comments

#46 - descriptor for crystal

Issue - State: closed - Opened by StevenAlice93 over 4 years ago - 10 comments

#45 - Slow generation of kernels

Issue - State: closed - Opened by arosen93 over 4 years ago - 4 comments

#44 - average soap

Issue - State: closed - Opened by gabor1 over 4 years ago - 4 comments
Labels: enhancement

#43 - import error of `acsfwrapper` in version `0.3.2`

Issue - State: closed - Opened by stenczelt over 4 years ago - 3 comments

#42 - Install error with 0.3.2

Issue - State: closed - Opened by sirmarcel over 4 years ago - 10 comments

#41 - pip install error on ase main (development) branch

Issue - State: closed - Opened by yashasvi-ranawat over 4 years ago - 2 comments

#39 - OQMD database

Issue - State: closed - Opened by lmj1029123 almost 5 years ago - 1 comment

#38 - Allowing decompose the SOAP descriptor by atomic species pairs

Issue - State: closed - Opened by wushanyun64 almost 5 years ago - 6 comments

#37 - failed to install Dsribe on win10 system

Issue - State: closed - Opened by hewg2008 almost 5 years ago - 2 comments
Labels: installation issue

#36 - Only consider part of the total atom species?

Issue - State: closed - Opened by wushanyun64 almost 5 years ago - 4 comments
Labels: question

#35 - How to deal with training set with different number of species using SOAPlite?

Issue - State: closed - Opened by wushanyun64 almost 5 years ago - 1 comment
Labels: question

#34 - Exact SOAP cutoff treatment

Issue - State: closed - Opened by sirmarcel almost 5 years ago - 2 comments
Labels: question

#33 - Linearly scaling SOAP calculation with GTOs

Pull Request - State: closed - Opened by anjohan almost 5 years ago - 3 comments

#32 - MBTR k=2 Question

Issue - State: closed - Opened by sirmarcel almost 5 years ago - 3 comments
Labels: question

#31 - Non-linear (quadratic?) scaling of SOAP calculation

Issue - State: closed - Opened by anjohan almost 5 years ago - 10 comments
Labels: enhancement

#30 - Possible inaccuracy of SOAP descriptors for periodic systems

Issue - State: closed - Opened by anjohan almost 5 years ago - 8 comments
Labels: bug

#29 - requirements interference with matminer

Issue - State: closed - Opened by ardunn almost 5 years ago - 6 comments

#28 - MBTR Normalisation Details

Issue - State: closed - Opened by sirmarcel about 5 years ago - 13 comments
Labels: question

#27 - MBTR Weighting function

Issue - State: closed - Opened by sirmarcel about 5 years ago - 4 comments
Labels: question