From c222992748e7feda84448080d6e4884a9e79d0ca Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 19 Jun 2022 20:53:33 -0400 Subject: [PATCH] update README --- docs/README.md | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/docs/README.md b/docs/README.md index 9ca9b88..c307032 100644 --- a/docs/README.md +++ b/docs/README.md @@ -60,8 +60,7 @@ In a [follow-up work](10.1021/acs.energyfuels.0c03211), the MDDatasetBuilder pac ```bash dpgen init_reaction reaction.json machine.json ``` -where an example of `reaction.json` can be found [here](https://github.com/deepmodeling/dpgen/blob/v0.9.1/examples/init/reaction.json), and `machine.json` should include the following keys: -`reaxff_command`, `reaxff_resources`, `reaxff_machine`, `build_command`, `build_resources`, `build_machine`, `fp_command`, `fp_resources`, `fp_machine`, and `fp_group_size`. -`reaxff_command` is the LAMMPS command, `build_command` is the MDDatasetbuilder command, and `fp_command` is the Gaussian 16 command. +where an example of `reaction.json` can be found [here](https://github.com/deepmodeling/dpgen/blob/v0.9.1/examples/init/reaction.json). `machine.json` is described [here](https://docs.deepmodeling.com/projects/dpgen/en/devel/init/init-reaction-mdata.html), where +`reaxff_command` is the LAMMPS command (`lmp`), `build_command` is the MDDatasetbuilder command (`datasetbuilder`), and `fp_command` is the Gaussian 16 command (`g16 < input`). The genereated data can be used to continue DP-GEN concurrent learning workflow. Read [Energy & Fuels, 2021, 35 (1), 762–769](https://doi.org/10.1021/acs.energyfuels.0c03211) for details.