From 15184bbba4b4455a5b929d7f3cb134b3873cc5bc Mon Sep 17 00:00:00 2001 From: Yu Shelby Xie Date: Sun, 4 Oct 2020 21:57:36 -0400 Subject: [PATCH] update READMEs --- Hierarchical/README.md | 11 +++++++++++ OTF/README.md | 12 ++++++++++++ flare/README.md | 3 +++ 3 files changed, 26 insertions(+) create mode 100644 Hierarchical/README.md create mode 100644 OTF/README.md create mode 100644 flare/README.md diff --git a/Hierarchical/README.md b/Hierarchical/README.md new file mode 100644 index 00000000..d2f40c91 --- /dev/null +++ b/Hierarchical/README.md @@ -0,0 +1,11 @@ +# Hierarchical training of stanene force field + +After the OTF training is complete, we use MGP force field in LAMMPS for long time-scale simulations. +Snapshots are picked up from the LAMMPS trajectory and calculated in DFT for validation and re-training. + +1. `add_snap` in mgp-"n": Add snapshots from DFT calculations in mgp-"n-1" +2. `train_hyps`: Train hyperparameters of GP +3. `build_mgp`: Use optimized hyps to build MGP +4. `lmp`: Run LAMMPS with MGP +5. `uncertainties`: Predict uncertainties +6. `dft`: Pick up three snapshots for DFT diff --git a/OTF/README.md b/OTF/README.md new file mode 100644 index 00000000..e167a1d9 --- /dev/null +++ b/OTF/README.md @@ -0,0 +1,12 @@ +# On-the-fly training of the stanene force field + +1. `atom_setup.py` constructs the supercell of stanene +2. `flare_setup.py` initializes parameters for FLARE force field +3. `qe_setup.py` sets input parameters of Quantum Espresso (QE). Set to use 288 CPUs in total. +4. `otf_run.py` sets parameters for OTF training and molecular dynamics. Set to run 100 ps in total. +5. `postprocess.py` analyzes the OTF trajectory and generate a figure of mean square displacement + +To launch the training, use +``` +python otf_run.py +``` diff --git a/flare/README.md b/flare/README.md new file mode 100644 index 00000000..4bf6d00b --- /dev/null +++ b/flare/README.md @@ -0,0 +1,3 @@ +## FLARE source code + +This is the FLARE package folked from [flare](https://github.com/mir-group/flare)