dpgen

dpgen copied to clipboard

add the explanation of autotest to doc

3

add the explanation of "autotest"

yato0422

Example_dp2.x_lmp_gaussian

2

ziqi-hu

njzjz

move some imports into runtime functions

1

gromacswrapper throws lots of warnings. boto3 may cause critical errors. We move these imports into the runtime functions. Fix #674.

njzjz

Add user guide

2

HuangJiameng

Patch to #867 and #881 about `mass_map`

5

For previous discussions, see [#867](https://github.com/deepmodeling/dpgen/pull/867) and [#881](https://github.com/deepmodeling/dpgen/pull/881). It is very strange that the comparison is with the version before [#881](https://github.com/deepmodeling/dpgen/pull/881).

panxiang126

To generate the constrained surface models proposed at discussion [#877](https://github.com/deepmodeling/dpgen/discussions/877) Co-Authored-By: Cyanbeacon

ShaneLogic

The "user_forward_files" command for dpgen Init_surf is not working？ Please check, thanks.

3

I do not see any "user_forward_files" code in dpgen source code and the command is also not working.

ysu-007

Update common-errors.md

2

Add common-errors about Dargs. Signed-off-by: ziqi-hu

ziqi-hu

support merge_traj for lammps

2

Feature Request sees #584. Add new parameter `model_devi_merge_traj` to solve this problem. If `model_devi_merge_traj` is set as True, only `all.lammpstrj` will be generated, instead of lots of small traj files....

HuangJiameng