Ecosyste.ms: Issues

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

GitHub / peteboyd/lammps_interface issues and pull requests

#73 - Jupyter notebook issue

Issue - State: open - Opened by gianmarco-terrones 2 months ago

#72 - Carbon number [#] type cannot be detected!

Issue - State: open - Opened by draptis21 2 months ago

#71 - Change in the potential function

Issue - State: open - Opened by Rogalik616 7 months ago

#70 - 0 neighbors found for Zr atoms in UiO-66 structure

Issue - State: open - Opened by jcc11seph 9 months ago

#69 - Invalid atom ID in the dihedral section of the datafile

Issue - State: open - Opened by akash-ball 10 months ago - 5 comments

#67 - update readthedocs config

Issue - State: open - Opened by ltalirz over 1 year ago

#66 - fixing typo in issue 65

Pull Request - State: closed - Opened by jaharvey8 over 1 year ago - 1 comment

#64 - fixing issue #62

Pull Request - State: closed - Opened by jaharvey8 over 1 year ago - 3 comments

#63 - Sulfur atom typing incomplete for sp3 hybridization

Issue - State: open - Opened by kbsezginel over 1 year ago

#62 - TypeError: 'method' object is not iterable

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

#61 - New maintainer wanted!

Issue - State: open - Opened by ltalirz over 1 year ago - 7 comments

#60 - fix dependencies & CI

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

#59 - error running test

Issue - State: open - Opened by alberto-fraccarollo-eleva almost 2 years ago - 2 comments

#57 - Unit cell being expanded when not needed?

Issue - State: open - Opened by greigcs about 2 years ago

#56 - Error in generating raspa input from polymer cif file

Issue - State: open - Opened by sbkk000 almost 3 years ago

#54 - recursion limit

Issue - State: open - Opened by setten about 3 years ago - 1 comment

#53 - add versioneer

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

#52 - self diffusion for UMCM-1 with 1-phenylamine

Issue - State: closed - Opened by jiamingl98 over 3 years ago - 2 comments

#51 - suppress "fatal: not a git repository" message

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

#50 - fix unicode issue

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

#49 - Cannot install lammps-interface by PyPI

Issue - State: closed - Opened by jiamingl98 over 3 years ago - 4 comments

#48 - prepare release v0.2.1

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

#47 - LAMMPS implementation of angle_style cosine/periodic contains undocumented factor 2

Issue - State: open - Opened by acroy over 3 years ago - 19 comments

#46 - Undesired atom type assignment of aluminium with UFF4MOF

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

#45 - Oxygen number n type cannot be detected!

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

#44 - Regarding dihedral torsional barrier value

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

#43 - keeping box fixed

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

#42 - prepare 0.2.0 release

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

#41 - start running tests on CI

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

#40 - cut_molecule

Issue - State: closed - Opened by michelleernst over 4 years ago - 5 comments

#39 - force_field.def file for RASPA

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

#38 - prepare 0.1.3 release

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

#37 - add pypi publish workflow

Pull Request - State: closed - Opened by ltalirz over 4 years ago - 1 comment

#36 - fix: add MANIFEST.in

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

#35 - Missing files in sdist

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

#34 - Invalid atom ID in Dihedrals section of data file

Issue - State: closed - Opened by tawe141 over 4 years ago - 1 comment

#33 - Errors during execution of lammps-interface in windows version .

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

#32 - fix windows build

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

#31 - move to github actions for CI

Pull Request - State: closed - Opened by ltalirz over 4 years ago - 1 comment

#30 - add basic tests

Issue - State: closed - Opened by ltalirz over 4 years ago

#29 - After the installation lammps-interface is not recognised as a command

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

#28 - bug in lammps interface

Issue - State: closed - Opened by moondog7 almost 5 years ago

#27 - optimize the topology information calculation by changing nodes_iter2…

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

#26 - prepare 0.1.2 release

Pull Request - State: closed - Opened by ltalirz about 5 years ago - 1 comment

#25 - Installation succeeded but failed to run

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

#24 - Issue with the networkx newer than 2.3

Issue - State: closed - Opened by pzarabadip about 5 years ago - 3 comments

#23 - fix readthedocs build

Pull Request - State: closed - Opened by ltalirz over 5 years ago

#22 - add documentation template

Pull Request - State: closed - Opened by ltalirz over 5 years ago - 1 comment

#21 - prepare release on PyPI

Pull Request - State: closed - Opened by ltalirz over 5 years ago - 2 comments

#20 - fix merge conflicts of last PR

Pull Request - State: closed - Opened by ltalirz over 5 years ago

#19 - install lammps-interface script with pip

Pull Request - State: closed - Opened by ltalirz over 5 years ago - 1 comment

#18 - Fix travis

Pull Request - State: closed - Opened by ltalirz over 5 years ago

#17 - lammps datafile for UFF - redefinition of the unitcell

Issue - State: closed - Opened by sknippen over 5 years ago - 7 comments

#16 - CIF file format

Issue - State: closed - Opened by ruhil528 over 5 years ago

#15 - Inconsistent atom types from published work and from lammps_interface.py

Issue - State: closed - Opened by askforarun over 5 years ago - 3 comments

#14 - Include fix momentum in the in. file

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

#13 - Unable to generate lammps file for UiO-66 with BTW_FF, Dubbeldam and Dreiding

Issue - State: open - Opened by ml4132 over 5 years ago - 3 comments

#12 - How to obtain the charge of each atom of MOFs?

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

#11 - maximum recursion depth exceeded

Issue - State: closed - Opened by salrodgom over 6 years ago - 8 comments

#10 - KeyError: 'OW' while using --insert-molecule

Issue - State: closed - Opened by zmzeng over 6 years ago - 1 comment

#9 - don't leave dir unchanged in case of error

Pull Request - State: closed - Opened by paulboone almost 7 years ago - 1 comment

#8 - extend UFF4MOF parameters

Issue - State: closed - Opened by zmzeng almost 7 years ago - 7 comments

#6 - Test error :TypeError: object of type 'dictionary-keyiterator' has no len()

Issue - State: closed - Opened by liuqy1994 almost 7 years ago - 1 comment

#5 - Improve CIF parser to accept symmetric MOFs.

Issue - State: open - Opened by kbsezginel about 7 years ago - 7 comments

#4 - Python module structure.

Pull Request - State: closed - Opened by kbsezginel about 7 years ago

#3 - InputHandler.py error

Issue - State: closed - Opened by zidane611 over 7 years ago - 1 comment

#2 - How to execute the main script

Issue - State: closed - Opened by paulmeza almost 8 years ago - 2 comments