From c760211cc69428181f32b115aa805448c9c1bf5f Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 15 Jul 2022 20:57:22 -0500 Subject: [PATCH] removed `model_devi_e_trust_lo` and `model_devi_e_trust_hi`, which have been removed in #79 --- dpgen/generator/ch4/param.json | 2 -- examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json | 2 -- .../deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json | 2 -- examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json | 2 -- examples/run/deprecated/dp1.x-gromacs-gaussian/param.json | 2 -- examples/run/deprecated/param-h2oscan-vasp.json | 2 -- examples/run/deprecated/param-mg-vasp-ucloud.json | 2 -- examples/run/deprecated/param-mg-vasp.json | 2 -- examples/run/deprecated/param-pyridine-pwscf.json | 2 -- examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json | 2 -- examples/run/dp1.x-lammps-vasp-et/param_elet.json | 2 -- .../Al/param_al_all_gpu-deepmd-kit-1.1.0.json | 2 -- .../run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json | 2 -- examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json | 2 -- examples/run/dp2.x-gromacs-gaussian/param.json | 2 -- .../run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json | 2 -- tests/generator/param-mg-vasp-diy.json | 2 -- tests/generator/param-mg-vasp-old.json | 2 -- tests/generator/param-mg-vasp-v1-et.json | 2 -- tests/generator/param-mg-vasp-v1.json | 2 -- tests/generator/param-mg-vasp.json | 2 -- tests/generator/param-mgo-cp2k-exinput.json | 2 -- tests/generator/param-pyridine-cp2k.json | 2 -- tests/generator/param-pyridine-gaussian.json | 2 -- tests/generator/param-pyridine-pwmat.json | 2 -- tests/generator/param-pyridine-pwscf-old.json | 2 -- tests/generator/param-pyridine-pwscf.json | 2 -- tests/generator/param-pyridine-siesta.json | 2 -- tests/generator/test_gromacs_engine.py | 2 -- tests/generator/test_make_md.py | 4 ---- tests/tools/run_report_test_output/param.json | 2 -- 31 files changed, 64 deletions(-) diff --git a/dpgen/generator/ch4/param.json b/dpgen/generator/ch4/param.json index 96008265f..16e767ad5 100644 --- a/dpgen/generator/ch4/param.json +++ b/dpgen/generator/ch4/param.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0], diff --git a/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json index cda28a5ec..f75398f4c 100644 --- a/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json @@ -77,8 +77,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0], diff --git a/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json b/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json index dafa6581c..f5f6c9934 100644 --- a/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json +++ b/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json @@ -131,8 +131,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ diff --git a/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json index f69b4652d..c6c7befea 100644 --- a/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json +++ b/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json @@ -77,8 +77,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0], diff --git a/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json b/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json index 0d6b0c499..49a87045c 100644 --- a/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json +++ b/examples/run/deprecated/dp1.x-gromacs-gaussian/param.json @@ -126,8 +126,6 @@ "model_devi_dt": 0.001, "model_devi_f_trust_lo": 0.20, "model_devi_f_trust_hi": 0.40, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_skip": 0, "model_devi_nopbc": true, diff --git a/examples/run/deprecated/param-h2oscan-vasp.json b/examples/run/deprecated/param-h2oscan-vasp.json index 389727892..8924dd2ef 100644 --- a/examples/run/deprecated/param-h2oscan-vasp.json +++ b/examples/run/deprecated/param-h2oscan-vasp.json @@ -163,8 +163,6 @@ "model_devi_skip": 10, "model_devi_f_trust_lo": 0.150, "model_devi_f_trust_hi": 0.250, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "_comment": "group 1: 0,1,11,lw; group 2: 2-6,9,12-15; group 3: 7,8,lw; group 4: 10.", "model_devi_jobs": [ diff --git a/examples/run/deprecated/param-mg-vasp-ucloud.json b/examples/run/deprecated/param-mg-vasp-ucloud.json index f96ddd190..5c1aac28c 100644 --- a/examples/run/deprecated/param-mg-vasp-ucloud.json +++ b/examples/run/deprecated/param-mg-vasp-ucloud.json @@ -109,8 +109,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ diff --git a/examples/run/deprecated/param-mg-vasp.json b/examples/run/deprecated/param-mg-vasp.json index 12ecd909b..ef3da97bd 100644 --- a/examples/run/deprecated/param-mg-vasp.json +++ b/examples/run/deprecated/param-mg-vasp.json @@ -109,8 +109,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0,4,26,30], "temps": [ 50], "press": [1.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "nvt", "_idx": "00"}, diff --git a/examples/run/deprecated/param-pyridine-pwscf.json b/examples/run/deprecated/param-pyridine-pwscf.json index cd6634595..1b27eea44 100644 --- a/examples/run/deprecated/param-pyridine-pwscf.json +++ b/examples/run/deprecated/param-pyridine-pwscf.json @@ -79,8 +79,6 @@ "model_devi_skip": 10, "model_devi_f_trust_lo": 0.200, "model_devi_f_trust_hi": 0.300, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": true, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json b/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json index a578b4a64..cf7dda4dc 100644 --- a/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json +++ b/examples/run/dp1.x-lammps-ABACUS-lcao-dpks/methane/param.json @@ -88,8 +88,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 1e-3, - "model_devi_e_trust_hi": 1e-1, "model_devi_clean_traj": false, "model_devi_jobs": [ { diff --git a/examples/run/dp1.x-lammps-vasp-et/param_elet.json b/examples/run/dp1.x-lammps-vasp-et/param_elet.json index a9431a557..27a225fe7 100644 --- a/examples/run/dp1.x-lammps-vasp-et/param_elet.json +++ b/examples/run/dp1.x-lammps-vasp-et/param_elet.json @@ -83,8 +83,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 } diff --git a/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json b/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json index 465897055..1032a4e0b 100644 --- a/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json +++ b/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json @@ -109,8 +109,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ diff --git a/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json b/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json index e63c6236b..7925ce3ee 100644 --- a/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json +++ b/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json @@ -90,8 +90,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 10000000000.0, - "model_devi_e_trust_hi": 10000000000.0, "model_devi_clean_traj": true, "model_devi_jobs": [ { diff --git a/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json index c2147f4ca..04725fc50 100644 --- a/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json +++ b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json @@ -67,8 +67,6 @@ "model_devi_skip": 100, "model_devi_f_trust_lo": 0.20, "model_devi_f_trust_hi": 0.45, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0], "temps": [ 3000], "trj_freq": 10, "nsteps": 2000, "ensemble": "nvt", "_idx": "00"}, diff --git a/examples/run/dp2.x-gromacs-gaussian/param.json b/examples/run/dp2.x-gromacs-gaussian/param.json index 30557d307..099f870da 100644 --- a/examples/run/dp2.x-gromacs-gaussian/param.json +++ b/examples/run/dp2.x-gromacs-gaussian/param.json @@ -122,8 +122,6 @@ "model_devi_dt": 0.001, "model_devi_f_trust_lo": 0.20, "model_devi_f_trust_hi": 0.60, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_skip": 0, "model_devi_nopbc": true, diff --git a/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json index 01af1221b..b732f34e9 100644 --- a/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json +++ b/examples/run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json @@ -88,8 +88,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, - "model_devi_e_trust_lo": 10000000000.0, - "model_devi_e_trust_hi": 10000000000.0, "model_devi_clean_traj": true, "model_devi_jobs": [ { diff --git a/tests/generator/param-mg-vasp-diy.json b/tests/generator/param-mg-vasp-diy.json index b7fffc41b..3153374b4 100644 --- a/tests/generator/param-mg-vasp-diy.json +++ b/tests/generator/param-mg-vasp-diy.json @@ -71,8 +71,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} diff --git a/tests/generator/param-mg-vasp-old.json b/tests/generator/param-mg-vasp-old.json index cd521bbc3..cd715f33c 100644 --- a/tests/generator/param-mg-vasp-old.json +++ b/tests/generator/param-mg-vasp-old.json @@ -71,8 +71,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} diff --git a/tests/generator/param-mg-vasp-v1-et.json b/tests/generator/param-mg-vasp-v1-et.json index 7397eac67..cfa8071d1 100644 --- a/tests/generator/param-mg-vasp-v1-et.json +++ b/tests/generator/param-mg-vasp-v1-et.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 } diff --git a/tests/generator/param-mg-vasp-v1.json b/tests/generator/param-mg-vasp-v1.json index 59c953e9e..9355bea0d 100644 --- a/tests/generator/param-mg-vasp-v1.json +++ b/tests/generator/param-mg-vasp-v1.json @@ -78,8 +78,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 } diff --git a/tests/generator/param-mg-vasp.json b/tests/generator/param-mg-vasp.json index f2ecdcf8f..ac5403e4a 100644 --- a/tests/generator/param-mg-vasp.json +++ b/tests/generator/param-mg-vasp.json @@ -71,8 +71,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,1], "temps": [50,100], "press": [1.0,2.0], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"} diff --git a/tests/generator/param-mgo-cp2k-exinput.json b/tests/generator/param-mgo-cp2k-exinput.json index 85a286f4d..e70105144 100644 --- a/tests/generator/param-mgo-cp2k-exinput.json +++ b/tests/generator/param-mgo-cp2k-exinput.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-cp2k.json b/tests/generator/param-pyridine-cp2k.json index c2fd07eb0..3dcdd7aaa 100644 --- a/tests/generator/param-pyridine-cp2k.json +++ b/tests/generator/param-pyridine-cp2k.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-gaussian.json b/tests/generator/param-pyridine-gaussian.json index d11e1df48..c227cf148 100644 --- a/tests/generator/param-pyridine-gaussian.json +++ b/tests/generator/param-pyridine-gaussian.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-pwmat.json b/tests/generator/param-pyridine-pwmat.json index cc2e59b39..9980edad3 100644 --- a/tests/generator/param-pyridine-pwmat.json +++ b/tests/generator/param-pyridine-pwmat.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-pwscf-old.json b/tests/generator/param-pyridine-pwscf-old.json index 579a66e10..c89b63cae 100644 --- a/tests/generator/param-pyridine-pwscf-old.json +++ b/tests/generator/param-pyridine-pwscf-old.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-pwscf.json b/tests/generator/param-pyridine-pwscf.json index 3e852bf04..34da7c5c5 100644 --- a/tests/generator/param-pyridine-pwscf.json +++ b/tests/generator/param-pyridine-pwscf.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/param-pyridine-siesta.json b/tests/generator/param-pyridine-siesta.json index dfdf7384f..c12893d92 100644 --- a/tests/generator/param-pyridine-siesta.json +++ b/tests/generator/param-pyridine-siesta.json @@ -79,8 +79,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ {"sys_idx": [0,4], "temps": [ 50], "press": [1e0,1e1,1e2,1e3,1e4,2e4,4e4], "trj_freq": 10, "nsteps": 1000, "ensemble": "npt", "_idx": "00"}, diff --git a/tests/generator/test_gromacs_engine.py b/tests/generator/test_gromacs_engine.py index fe7da360e..91a740301 100644 --- a/tests/generator/test_gromacs_engine.py +++ b/tests/generator/test_gromacs_engine.py @@ -40,8 +40,6 @@ def setUp(self): "model_devi_dt": 0.001, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.10, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": False, "model_devi_skip": 0, "model_devi_nopbc": True, diff --git a/tests/generator/test_make_md.py b/tests/generator/test_make_md.py index e41afeeae..05f52665c 100644 --- a/tests/generator/test_make_md.py +++ b/tests/generator/test_make_md.py @@ -206,8 +206,6 @@ def test_make_model_devi (self) : "shuffle_poscar": False, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_plumed": True, "model_devi_jobs": [ {"sys_idx": [0, 1], 'traj_freq': 10, "template": {"lmp": "lmp/input.lammps", "plm": "lmp/input.plumed"}, @@ -323,8 +321,6 @@ def test_make_model_devi_null (self) : "shuffle_poscar": False, "model_devi_f_trust_lo": 0.050, "model_devi_f_trust_hi": 0.150, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_plumed": True, "model_devi_jobs": [ {"sys_idx": [0, 1], 'traj_freq': 10, "template":{"lmp": "lmp/input.lammps", "plm": "lmp/input.plumed"}, diff --git a/tests/tools/run_report_test_output/param.json b/tests/tools/run_report_test_output/param.json index 202232382..e8d11b9a8 100644 --- a/tests/tools/run_report_test_output/param.json +++ b/tests/tools/run_report_test_output/param.json @@ -70,8 +70,6 @@ "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.20, - "model_devi_e_trust_lo": 1e10, - "model_devi_e_trust_hi": 1e10, "model_devi_clean_traj": false, "model_devi_jobs": [ { "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 }