peteboyd lammps_interface issues

peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

MIT License

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issues

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Change in the potential function

#71 Rogalik616 opened 1 month ago
0
0 neighbors found for Zr atoms in UiO-66 structure

#70 josephGZC opened 4 months ago
0
Invalid atom ID in the dihedral section of the datafile

#69 akash-ball opened 4 months ago
5
Conversion of 'cosine/periodic' bond angles in lammps input files is not supported

#68 Darker1095 closed 6 months ago
0
update readthedocs config

#67 ltalirz opened 1 year ago
0
fixing typo in issue 65

#66 jaharvey8 closed 1 year ago
1
Typo in lammps_main.py response = input("Would you like to replicate molceule %i with atoms (%s) in the supercell? [y/n]: "%

#65 jaharvey8 closed 1 year ago
1
fixing issue #62

#64 jaharvey8 closed 1 year ago
3
Sulfur atom typing incomplete for sp3 hybridization

#63 kbsezginel opened 1 year ago
0
TypeError: 'method' object is not iterable

#62 alexamist closed 1 year ago
1
New maintainer wanted!

#61 ltalirz opened 1 year ago
7
fix dependencies & CI

#60 ltalirz closed 1 year ago
0
error running test

#59 alberto-fraccarollo-eleva opened 1 year ago
2
undesired bonds when using --replication for frameworks with molecules

#58 jianmingm opened 1 year ago
0
Unit cell being expanded when not needed?

#57 greigcs opened 1 year ago
0
Error in generating raspa input from polymer cif file

#56 sbkk000 opened 2 years ago
0
Extending FF verbosity to allow easier manual post-modification of lmp.data file ?

#55 zoolflix opened 2 years ago
0
recursion limit

#54 setten opened 2 years ago
1
add versioneer

#53 ltalirz closed 2 years ago
0
self diffusion for UMCM-1 with 1-phenylamine

#52 jiamingl98 closed 2 years ago
2
suppress "fatal: not a git repository" message

#51 ltalirz closed 2 years ago
2
fix unicode issue

#50 ltalirz closed 3 years ago
0
Cannot install lammps-interface by PyPI

#49 jiamingl98 closed 3 years ago
4
prepare release v0.2.1

#48 ltalirz closed 3 years ago
0
LAMMPS implementation of angle_style cosine/periodic contains undocumented factor 2

#47 acroy opened 3 years ago
19
Undesired atom type assignment of aluminium with UFF4MOF

#46 greigcs closed 3 years ago
0
Oxygen number n type cannot be detected!

#45 ghost closed 3 years ago
1
Regarding dihedral torsional barrier value

#44 abhisheksbr closed 3 years ago
0
keeping box fixed

#43 SimonEnsemble closed 3 years ago
2
prepare 0.2.0 release

#42 ltalirz closed 3 years ago
0
start running tests on CI

#41 ltalirz closed 3 years ago
4
cut_molecule

#40 michelleernst closed 3 years ago
5
force_field.def file for RASPA

#39 MerdanB closed 4 years ago
1
prepare 0.1.3 release

#38 ltalirz closed 4 years ago
0
add pypi publish workflow

#37 ltalirz closed 4 years ago
1
fix: add MANIFEST.in

#36 ltalirz closed 4 years ago
0
Missing files in sdist

#35 thatch closed 4 years ago
1
Invalid atom ID in Dihedrals section of data file

#34 tawe141 closed 3 years ago
1
Errors during execution of lammps-interface in windows version .

#33 zoolflix closed 4 years ago
3
fix windows build

#32 ltalirz closed 4 years ago
0
move to github actions for CI

#31 ltalirz closed 4 years ago
1
add basic tests

#30 ltalirz closed 3 years ago
0
After the installation lammps-interface is not recognised as a command

#29 zoolflix closed 4 years ago
2
bug in lammps interface

#28 moondog7 closed 4 years ago
0
optimize the topology information calculation by changing nodes_iter2…

#27 kylincaster closed 4 years ago
3
prepare 0.1.2 release

#26 ltalirz closed 4 years ago
1
Installation succeeded but failed to run

#25 ShawnCHENGRH closed 4 years ago
4
Issue with the networkx newer than 2.3

#24 ezpzbz closed 4 years ago
3
fix readthedocs build

#23 ltalirz closed 4 years ago
0
add documentation template

#22 ltalirz closed 4 years ago
1