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
#128 - Similarity based on Average kernel obtain deferent value between each atom and its replica atoms.
Issue -
State: closed - Opened by Firaskigali 11 months ago
- 1 comment
#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
#105 - Is it possible to parallelize `lmbtr.create` when working on one `ase.Atoms` object?
Issue -
State: closed - Opened by ARostekMU over 1 year ago
- 3 comments
#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
#84 - Can dscribe encode the atom type not in the list as "unkown type" in acsf calculation?
Issue -
State: closed - Opened by zjujdj over 2 years ago
- 2 comments
#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
#40 - pip compile error: error: invalid conversion from ‘PyObject*’ {aka ‘_object*’} to ‘int’ [-fpermissive]
Issue -
State: closed - Opened by peterbjorgensen over 4 years ago
- 4 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