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Issues list

[BUG] The LabeledSystem would raise error when the abacus log file does not contain force bug Something isn't working
#662 opened May 24, 2024 by floatingCatty
@pxlxingliang
[BUG] Wrong cell shape when convert structure between vasp/poscar and lammps/lmp bug Something isn't working lammps
#651 opened May 7, 2024 by ZLI-afk
3
[Feature Request] enhancement New feature or request
#642 opened Apr 18, 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
1
[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
2
ibrav > 1 not supported yet. feature request qe
#408 opened Jan 17, 2023 by francescomambretti
3
[BUG] LabeledSystem from OUTCAR not working bug Something isn't working vasp
#359 opened Sep 29, 2022 by hoba87
6
[BUG] Read qe/cp/traj with unit angstrom without .cel file bug Something isn't working qe
#296 opened May 26, 2022 by LavendaRaphael
1
A more efficient way of reading MD trajectory enhancement New feature or request lammps
#367 opened Mar 7, 2022 by njzjz
@njzjz
3
[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
5
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
1
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