pierrehirel atomsk issues

pierrehirel / atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

https://atomsk.univ-lille.fr

GNU General Public License v3.0

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issues

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Would you like to provide two examples? Thanks!

#59 zhangfq-chemistry opened 3 days ago
2
polycrystal crashes when creating really huge sample (8 millions of atoms, 8 grains)

#58 jfikar opened 2 weeks ago
2
Cannot find the FUNCTION "FINDLOC"

#57 iamusen closed 4 months ago
2
Create the nanotube and nanoscroll given in the examples of cif2tube.

#56 hongyi-zhao closed 5 months ago
2
Can we create Nanoscrolls for TMDCs with the help of atomsk?

#55 hongyi-zhao closed 5 months ago
1
Parallel compilation of atomsk requires multiple runs of make.

#54 hongyi-zhao closed 5 months ago
2
Construct different stack models for an interface by sampling cell of non-identical displacement (CNID).

#53 hongyi-zhao closed 5 months ago
1
Construct heterostructures based on CSL or Zur algorithms.

#52 hongyi-zhao closed 5 months ago
1
Is it possible to transform lattice just like the make_supercell() method done in pymatgen or 'Redefine Lattice' in VASPKIT?

#51 KylinGuo closed 5 months ago
2
Problem when using "--create ... random ..." to generate binary alloys

#50 c-uiiin closed 9 months ago
2
Polycrystal is sometimes missing planes of atoms

#49 jfikar closed 10 months ago
4
How to determine the average grain size in atomsk?

#48 shujing1111 closed 1 year ago
5
Maximum size of generation in polycrystal mode

#47 roshan4325 closed 1 year ago
2
Issue with Polycrystal mode

#46 tcphan0601 closed 1 year ago
4
Is it possible to create solid solution like Cd0.5Zn0.5S with atomsk?

#45 Satinelamp closed 1 year ago
2
Problem when using -properties.

#44 wilsonnieto closed 2 years ago
2
Problems with VASP OUTCAR in mode --one-in-all

#43 kluophysics closed 1 year ago
5
Issue: Undefined memory access

#42 toor closed 2 years ago
7
Fixed min and max coordinates in lammps output

#41 EricssonWilli closed 2 years ago
1
atomsk --polycrystal gives errors on long angles X an Y

#40 jfikar closed 2 years ago
2
Ternary alloy supercell

#39 Karthik9805 closed 2 years ago
2
Option: -disloc file filename nu seems to not work well

#38 lfbu closed 2 years ago
4
X!X ERROR: memory (RAM) is insufficient to perform this operation

#37 superssy closed 2 years ago
8
Feature request: Option to convert file containing several snapshots to another format

#36 rashidrafeek closed 2 years ago
2
Tag releases on Github

#35 jan-janssen closed 3 years ago
2
lmp file has no pair coefficient generated from cif file

#34 jiamingl98 closed 3 years ago
1
A bug in -add-shells

#33 yfwang09 closed 2 years ago
4
Atom missing when constructing hcp-Mg polycrystal

#32 XINGZheyuan-SWJTU closed 3 years ago
2
BUG: Make error caused by `3700e23`

#31 mjclarke94 closed 3 years ago
2
Feature request: Add option to redirect output to stdout rather than writing to disk

#30 mjclarke94 closed 3 years ago
6
Polycrystal

#29 Tengfei-ZHENG closed 3 years ago
1
Polycrystals

#28 kedhar1992 closed 3 years ago
6
implement C36 Laves phase

#27 zhuochengXIE closed 3 years ago
2
dyld: Library not loaded: /usr/local/gfortran/lib/libquadmath.0.dylib

#26 nileshjchoudhary closed 3 years ago
2
Number of atom types not updated when adding interstitial atoms to the lattice

#25 QLRO closed 3 years ago
4
Molecule ID limited to < 10000 when adding shells

#24 jarinfrench closed 3 years ago
4
Create tetragonal L1_0 lattice

#23 jguenole closed 4 years ago
4
Does atomsk consider the overlapping atoms at grain boudary?

#22 YoshieraHuang closed 4 years ago
1
Issues with orientation and conversion to JEMS

#21 JulioAzcarate closed 4 years ago
3
How to select random atoms within a specific region

#20 AIzquierdo2 closed 4 years ago
5
atomsk `orient` doewsn't work if the working directory contains another directory named 1 or 2 !

#19 sphCow closed 4 years ago
2
how to change lattice parameter of the substituting material?

#18 debopriyo-git closed 4 years ago
3
When using OMP atom order is not always the same

#17 jfikar closed 4 years ago
4
Polycrystal: occasional grain overlap

#16 jfikar closed 4 years ago
19
Random orientation is the same for all grains if node positions are specified

#15 jfikar closed 4 years ago
2
segmentation fault and stack smashing error

#14 nokyantenna closed 4 years ago
3
hcp orient

#13 mastricker closed 4 years ago
2
Unpredictable number of atoms when generating lattice with -create with options -rotate & -orthogonal-cell

#12 sphCow closed 4 years ago
2
Polycrystal orientations are not completely random

#11 jfikar closed 4 years ago
8
Read atom index out of bounds

#10 jguenole closed 5 years ago
2