Wanrun Jiang

**Summary** demands: the inner/outer steps of lammps can be correctly distinguished when recording the model_devi, if the exploration scheme involves simulation schemes requesting 【"M steps of A (inner steps) every...

[BUG] _autotest_make_interstitial_"AttributeError: element"_

1

**Summary** Can't create interstitial structure for specific element (Sc) **DPGEN Version and Platform** ``` DeepModeling ------------ Version: 0.8.1.dev273+g815c9ce.d20210816 Date: Aug-16-2021 Path: /opt/anaconda3/envs/dpgen/lib/python3.7/site-packages/dpgen Dependency ------------ numpy 1.20.2 /opt/anaconda3/envs/dpgen/lib/python3.7/site-packages/numpy dpdata 0.2.0 /opt/anaconda3/envs/dpgen/lib/python3.7/site-packages/dpdata...

demands for TI with temperature/pressure-dependent constrains

2

Dear developers, Here comes a demand to conduct TI with temperature/pressure-dependent constrains. The scenario is to obtain the temperature-dependent Free energy difference as [ΔG = G2-(G0+G1)] vs T， where sys2...

Current behavior: 1) json files controlling MD inputs is requested to have default names, and only one working json is permitted for each step of the workflow 2) dpti would...

Request for new features: stage-specific parameters for explore and fp, finetune/iter-initial-modle distinguishing training parameters

1

### REQUEST1 : #### expect the following parameters to have further structures to support exploration-stage specific assignment : 1. `explore/convergence` (all paramenters within) 2. `explore/max_numb_iter` 3. `explore/fatal_at_max` 4. `fp/task_max` ####...