issues
search
lmhale99
/
atomman
Atomistic Manipulation Toolkit
Other
34
stars
40
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
atoms out of simulation cell when converting to ase.atoms object
#36
naveenmohandas
closed
2 months ago
4
Feature add surface energy formula
#35
alcoae
closed
3 months ago
0
Enhancement: HPC cluster support
#34
Fratorhe
closed
3 months ago
4
About the units of the input values in SDVPN
#33
567point
closed
9 months ago
2
Fix deprecated argument for DataFrame.to_csv
#32
lan496
closed
1 year ago
0
hybrid/overlay question/issue
#31
snikolov3
closed
1 year ago
1
Loading Materials Project structures broken
#30
lmhale99
opened
2 years ago
0
Making `unique_shifts` more robust
#29
lan496
closed
2 years ago
5
Unique shifts further testing and updates
#28
lmhale99
closed
2 years ago
2
Fix broken unit tests
#27
lan496
closed
2 years ago
1
Add `unique_shifts` method for `atomman.defects.FreeSurface`
#26
lan496
closed
2 years ago
5
Add fill_value option for grids failed to interpolate in the fit
#25
lan496
closed
2 years ago
2
`grid_interpolate_2d` may return a grid array with nan values
#24
lan496
closed
2 years ago
0
Issues with atomman version 1.4.2
#23
ub-787
closed
6 months ago
1
Changes in pymatgen (v2022.0.*) affect pymatgen_Structure module
#22
manaslkht
closed
3 years ago
2
get number of potentials in a local DB
#21
tom2411
closed
6 months ago
6
Create a database with local data
#20
tom2411
closed
3 years ago
1
Download_lammps_potentials
#19
tom2411
closed
6 months ago
27
new Feature: Performance data
#18
bio15
closed
3 years ago
0
New features to analyse Lammps outputs
#17
JaviFdezT
closed
3 years ago
9
Peierls stress
#16
Ceasea
closed
4 years ago
4
Version 1.3.2 not working in Python 3.6
#15
HumHongeKamyaab
closed
4 years ago
4
Added plot_axes argument
#14
pgrigorev
closed
3 years ago
0
Differential displacement with hcp dislocations
#13
mastricker
closed
4 years ago
2
Neighbor calculator misses occasional neighbors
#12
lmhale99
opened
4 years ago
0
Neighborlist returns `10` instead of `12` as coordination number for hcp material.
#11
mastricker
closed
4 years ago
2
More control over handling masses
#10
lmhale99
closed
4 years ago
1
Segmentation fault (core dumped)
#9
Metison
closed
5 years ago
2
Impr: Error message when data not found by am.load('atom_data')
#8
arn-all
closed
4 years ago
4
BUG: support for Lammps unwrapped positions flags
#7
arn-all
closed
4 years ago
1
Adding atoms to existing System
#6
arn-all
closed
4 years ago
2
Track atom ids across dump files
#5
lmhale99
closed
5 years ago
1
VERSION file missing after installing from github sources
#4
arn-all
closed
5 years ago
2
Add inline comments support in lammps atoms positions file
#3
arn-all
closed
5 years ago
7
Include tests in PyPI tarball
#2
dotlambda
opened
5 years ago
1
Added plot_axes parameter to differential_displacement function
#1
pgrigorev
closed
6 years ago
1