Ecosyste.ms: Issues

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GitHub / andrew-s-rosen/qmof issues and pull requests

#39 - about the atom_fea

Issue - State: closed - Opened by xiaowangfeng 25 days ago - 6 comments

#38 - about the qmof.json

Issue - State: closed - Opened by xiaowangfeng 5 months ago - 4 comments

#36 - Add MACE-MP to readme list "Papers using QMOF"

Pull Request - State: closed - Opened by janosh 6 months ago - 1 comment

#34 - Sourcery refactored main branch

Pull Request - State: closed - Opened by sourcery-ai[bot] over 1 year ago

#33 - Sourcery Starbot ⭐ refactored arosen93/QMOF

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

#32 - process the MOF_data to get the file of opt-geometries.xyz

Issue - State: closed - Opened by fei-wang-1314 over 1 year ago - 4 comments

#31 - List of CSD refcodes reference in the paper

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

#30 - atom_init.json: La/Ac/Lu/Lr

Issue - State: closed - Opened by Andrew-S-Rosen about 3 years ago

#29 - Some GMOFs have missing H

Issue - State: closed - Opened by Andrew-S-Rosen about 3 years ago - 1 comment

#28 - Update CHGCARs for v10

Issue - State: closed - Opened by Andrew-S-Rosen about 3 years ago - 1 comment

#27 - EDIFF for 185 structures

Issue - State: closed - Opened by Andrew-S-Rosen about 3 years ago - 1 comment

#24 - 'COO' object has no attribute 'format'

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

#23 - Deduplicater script crashes on JSONs

Issue - State: closed - Opened by Andrew-S-Rosen over 3 years ago

#22 - Figshare Link is Down

Issue - State: closed - Opened by Andrew-S-Rosen over 3 years ago - 2 comments

#21 - CHGCAR filenames

Issue - State: closed - Opened by Andrew-S-Rosen over 3 years ago - 1 comment

#20 - ConQuest Python script filename

Issue - State: closed - Opened by Andrew-S-Rosen over 3 years ago - 1 comment

#19 - Issues encountered while parsing CIF

Issue - State: closed - Opened by YuanbinLiu over 3 years ago - 13 comments

#18 - The code to generate the atom_init.json file is missing

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

#17 - Pymatgen import error with OFM

Issue - State: closed - Opened by Andrew-S-Rosen over 3 years ago - 4 comments
Labels: broken imports

#14 - Bug with get_subset_data.py

Issue - State: closed - Opened by Andrew-S-Rosen over 3 years ago - 1 comment

#13 - Stoichiometric-120 interactive UMAP issue

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#12 - Dimensonality typo

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#11 - Update naming convention for v4: CSD-####-opt --> QMOF-####-opt

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#10 - Switch to openpyxl for xlsx reader in v4

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#9 - Update machine learning scripts for v3+

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#8 - Add .json files

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#7 - Make CHGCARs more accessible

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#6 - Add a .csv of non-DFT property data

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#5 - Filename clarification with erroneously named opt-ddec6-magmoms.xlsx

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#3 - Prepare for v2 and do some restructuring

Issue - State: closed - Opened by Andrew-S-Rosen almost 4 years ago - 1 comment

#2 - Make GitHub repo more amenable to user contributions

Issue - State: closed - Opened by Andrew-S-Rosen about 4 years ago - 4 comments

#1 - slightly better default for `refcode_path` in `xyz_to_cif.py` in the zip.

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