-
Notifications
You must be signed in to change notification settings - Fork 135
Issues: deepmodeling/dpdata
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Author
Label
Projects
Milestones
Assignee
Sort
Issues list
[BUG] Abnormal Box Definition after Conversion from ABACUS stru File to LAMMPS lmp File
bug
Something isn't working
#739
opened Oct 20, 2024 by
YuanFeiyue20
[Feature Request] Support property label format in dpdata
enhancement
New feature or request
#726
opened Sep 19, 2024 by
Chengqian-Zhang
[Feature Request] We need another New feature or request
help wanted
Extra attention is needed
LabeledSystem
input and output format, such as extxyz
enhancement
#708
opened Aug 31, 2024 by
QuantumMisaka
[BUG] convesion from cp2k output to deepMD format
awaiting response
cp2k
#673
opened Jun 10, 2024 by
link796
the structure file lammps.lmp can not be transformed to lammps.dump
enhancement
New feature or request
help wanted
Extra attention is needed
lammps
#664
opened May 30, 2024 by
MumuMaster2021
[BUG] Wrong cell shape when convert structure between Something isn't working
lammps
vasp/poscar
and lammps/lmp
bug
#651
opened May 7, 2024 by
ZLI-afk
[BUG] Unable to handle incomplete trajectories
bug
Something isn't working
lammps
#616
opened Mar 15, 2024 by
nbzy1995
[BUG] could not convert string to float
bug
Something isn't working
vasp
#611
opened Mar 1, 2024 by
TongaoY
Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory
enhancement
New feature or request
lammps
#609
opened Feb 22, 2024 by
XuFanffei
[BUG] only "VOLUME and BASIS-vectors are now included. "
bug
Something isn't working
help wanted
Extra attention is needed
vasp
#522
opened Aug 9, 2023 by
HYEPIC
Not all energy calculated in energy.raw during 02.fp step
awaiting response
bug
Something isn't working
vasp
#566
opened May 22, 2023 by
anseongpark
[BUG] LabeledSystem from OUTCAR not working
bug
Something isn't working
vasp
#359
opened Sep 29, 2022 by
hoba87
[BUG] Read Something isn't working
qe
qe/cp/traj
with unit angstrom
without .cel
file
bug
#296
opened May 26, 2022 by
LavendaRaphael
A more efficient way of reading MD trajectory
enhancement
New feature or request
lammps
#367
opened Mar 7, 2022 by
njzjz
[Feature Request] Obtaining global and atomic dipole data from ab initio softwares
enhancement
New feature or request
#555
opened Sep 6, 2021 by
shuaijiang-ustc
Automatize virtual environment packing with docker
enhancement
New feature or request
#158
opened May 21, 2021 by
tuoping
Converting gromacs data to raw files
enhancement
New feature or request
#143
opened Apr 24, 2021 by
nisargjoshi10
ProTip!
Type g p on any issue or pull request to go back to the pull request listing page.