Skip to content
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.

Sign up for GitHub

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

Fix README: change 'dpgen test' to 'dpgen autotest' #875

Merged
merged 1 commit into from
Aug 17, 2022
Merged

Fix README: change 'dpgen test' to 'dpgen autotest' #875

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -694,7 +694,7 @@ At this step, we assume that you have prepared some graph files like `graph.*.pb

The main code of this step is
```
dpgen test PARAM MACHINE
dpgen autotest PARAM MACHINE
```
where `PARAM` and `MACHINE` are both json files. `MACHINE` is the same as above.

Expand Down Expand Up @@ -735,14 +735,14 @@ std-*: standard structures, * can be fcc, bcc, hcp and so on.
mp-**: ** means Material id from Material Project.
```
Usually, if you add the relative path of POSCAR as the above format,
`dpgen test` will check the existence of such file and automatically downloads the standard and existed configurations of the given element or alloy from Materials Project and stores them in **confs** folder, which needs the API key of Materials project.
`dpgen autotest` will check the existence of such file and automatically downloads the standard and existed configurations of the given element or alloy from Materials Project and stores them in **confs** folder, which needs the API key of Materials project.

+ `task_type` contains 3 optional types for testing, i.e. **vasp**, **deepmd** and **meam**.
+ `task` contains 7 options, **equi**, **eos**, **elastic**, **vacancy**, **interstitial**, **surf** and **all**. The option **all** can do all the tasks.

It is worth noting that the subsequent tasks need to rely on the calculation results of the equilibrium state, so it is necessary to give priority to the calculation of the equilibrium state while testing. And due to the stable consideration, we recommand you to test the equilibrium state of **vasp** before other tests.

The second part is the computational settings for vasp and lammps. According to your actual needs， you can choose to add the paths of specific INCAR or use the simplified INCAR by setting `vasp_params`. The priority of specified INCAR is higher than using `vasp_params`. The most important setting is to add the folder path `model_dir` of **deepmd** model and supply the corresponding element type map. Besides, `dpgen test` also is able to call common lammps packages, such as **meam**.
The second part is the computational settings for vasp and lammps. According to your actual needs， you can choose to add the paths of specific INCAR or use the simplified INCAR by setting `vasp_params`. The priority of specified INCAR is higher than using `vasp_params`. The most important setting is to add the folder path `model_dir` of **deepmd** model and supply the corresponding element type map. Besides, `dpgen autotest` also is able to call common lammps packages, such as **meam**.
```json
"relax_incar":"somewhere/relax_incar",
"scf_incar":"somewhere/scf_incar",
Expand Down