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Minor fix of run_mode

This commit is contained in:
Atsushi Togo 2025-01-15 16:42:42 +09:00
parent 9587735e29
commit bd9cfd81c7
2 changed files with 15 additions and 13 deletions
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24
doc/pypolymlp.md
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@ -162,16 +162,16 @@ crystal symmetry.
Having `phono3py_params.yaml`, phono3py is executed with `--pypolymlp` option,
```
% phono3py-load --pypolymlp phono3py_params.yaml
% phono3py-load phono3py_params.yaml --pypolymlp -d
_ _____
_ __ | |__ ___ _ __ ___|___ / _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | |
| |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
|_| |_| |___/
3.5.0
3.11.2
-------------------------[time 2024-09-19 15:20:27]-------------------------
-------------------------[time 2025-01-15 16:25:17]-------------------------
Compiled with OpenMP support (max 10 threads).
Running in phono3py.load mode.
Python version 3.12.6
@ -187,7 +187,6 @@ Primitive matrix:
Spacegroup: Fm-3m (225)
Use -v option to watch primitive cell, unit cell, and supercell structures.
NAC parameters were read from "phono3py_params.yaml".
----------------------------- Force constants ------------------------------
Displacement dataset for fc3 was read from "phono3py_params.yaml".
----------------------------- pypolymlp start ------------------------------
Pypolymlp is a generator of polynomial machine learning potentials.
@ -204,16 +203,17 @@ Clear training X.T @ X
Calculate X.T @ X for test data
Clear test X.T @ X
Regression: model selection ...
- alpha = 1.000e-03 : rmse (train, test) = 9.39542e+14 9.39543e+14
- alpha = 1.000e-02 : rmse (train, test) = 9.39542e+14 9.39543e+14
- alpha = 1.000e-01 : rmse (train, test) = 0.03738 0.04961
- alpha = 1.000e+00 : rmse (train, test) = 0.03900 0.04742
- alpha = 1.000e+01 : rmse (train, test) = 0.04058 0.04584
- alpha = 1.000e-03 : rmse (train, test) = 1.12211e+15 1.12211e+15
- alpha = 1.000e-02 : rmse (train, test) = 1.12211e+15 1.12211e+15
- alpha = 1.000e-01 : rmse (train, test) = 0.00002 0.00002
- alpha = 1.000e+00 : rmse (train, test) = 0.00002 0.00002
- alpha = 1.000e+01 : rmse (train, test) = 0.00002 0.00002
MLPs were written into "phono3py.pmlp"
------------------------------ pypolymlp end -------------------------------
Generate displacements
Displacement distance: 0.001
Evaluate forces in 292 supercells by pypolymlp
----------------------------- Force constants ------------------------------
Computing fc3[ 1, x, x ] using numpy.linalg.pinv.
Displacements (in Angstrom):
[ 0.0010 0.0000 0.0000]
@ -225,14 +225,14 @@ Displacements (in Angstrom):
Expanding fc3.
fc3 was symmetrized.
fc2 was symmetrized.
Max drift of fc3: -0.000000 (zzz) -0.000000 (zzz) -0.000000 (zzz)
Max drift of fc2: -0.000000 (zz) -0.000000 (zz)
Max drift of fc3: 0.000000 (xxx) 0.000000 (xxx) 0.000000 (xxx)
Max drift of fc2: 0.000000 (yy) 0.000000 (yy)
fc3 was written into "fc3.hdf5".
fc2 was written into "fc2.hdf5".
----------- None of ph-ph interaction calculation was performed. -----------
Dataset generated using MLPs was written in "phono3py_mlp_eval_dataset.yaml".
Summary of calculation was written in "phono3py.yaml".
-------------------------[time 2024-09-19 15:21:41]-------------------------
-------------------------[time 2025-01-15 16:26:37]-------------------------
_
___ _ __ __| |
/ _ \ '_ \ / _` |

4
phono3py/cui/phono3py_script.py
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@ -206,7 +206,9 @@ def get_run_mode(settings):
run_mode = "conductivity-RTA"
elif settings.is_lbte:
run_mode = "conductivity-LBTE"
elif settings.create_displacements:
elif (
settings.create_displacements or settings.random_displacements is not None
) and not settings.use_pypolymlp:
run_mode = "displacements"
elif settings.write_phonon:
run_mode = "phonon"