From 8a1195c22e3bcd716f951b05ace7bb05ec48c529 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 12 Aug 2022 21:24:19 -0400 Subject: [PATCH 1/3] add dargs to install_requires (#863) as it is a direct dependency. --- setup.py | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/setup.py b/setup.py index ee5617bba..f8490ed20 100755 --- a/setup.py +++ b/setup.py @@ -17,7 +17,19 @@ with open(path.join('dpgen', '_date.py'), 'w') as fp : fp.write('date = \'%s\'' % today) -install_requires=['numpy>=1.14.3', 'dpdata>=0.2.6', 'pymatgen>=2019.1.13', 'ase', 'monty>2.0.0', 'paramiko', 'custodian','GromacsWrapper>=0.8.0', 'dpdispatcher>=0.3.11', 'netCDF4'] +install_requires=[ + 'numpy>=1.14.3', + 'dpdata>=0.2.6', + 'pymatgen>=2019.1.13', + 'ase', + 'monty>2.0.0', + 'paramiko', + 'custodian', + 'GromacsWrapper>=0.8.0', + 'dpdispatcher>=0.3.11', + 'netCDF4', + 'dargs>=0.2.9', +] setuptools.setup( name=NAME, From ca9e1f35ff320587c5c9d0ec82a2aa6edefba446 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Sat, 13 Aug 2022 09:28:58 +0800 Subject: [PATCH 2/3] example: add abacus examples (#853) * example: add abacus examples * example: modify abacus examples * add example into test_check_examples.py * fp_style: abacus/scf to abacus --- dpgen/generator/run.py | 6 +- examples/init/abacus/{ => CuW}/CuW.json | 0 examples/init/abacus/{ => CuW}/INPUT | 0 examples/init/abacus/{ => CuW}/INPUT.md | 0 examples/init/abacus/fcc-Al-lcao/Al.STRU | 23 + .../abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf | 1226 ++++++++++ .../fcc-Al-lcao/Al_gga_9au_100Ry_4s4p1d.orb | 2065 +++++++++++++++++ examples/init/abacus/fcc-Al-lcao/INPUT.md | 28 + examples/init/abacus/fcc-Al-lcao/INPUT.rlx | 25 + examples/init/abacus/fcc-Al-lcao/KPT.md | 4 + examples/init/abacus/fcc-Al-lcao/KPT.rlx | 4 + examples/init/abacus/fcc-Al-lcao/init.json | 24 + examples/init/abacus/fcc-Al-lcao/machine.json | 106 + examples/init/abacus/fcc-Al-pw/Al.STRU | 20 + .../init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf | 1226 ++++++++++ examples/init/abacus/fcc-Al-pw/INPUT.md | 31 + examples/init/abacus/fcc-Al-pw/INPUT.rlx | 27 + examples/init/abacus/fcc-Al-pw/init.json | 23 + examples/init/abacus/fcc-Al-pw/machine.json | 106 + .../methane/param.json | 2 +- .../dp1.x-lammps-ABACUS-pw/methane/param.json | 2 +- .../fcc-al/machine.json | 106 + .../fcc-al/run_param.json | 110 + .../dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run | 13 + .../fcc-al/machine.json | 106 + .../fcc-al/run_param.json | 129 + tests/generator/param-methane-abacus-diy.json | 2 +- tests/generator/param-methane-abacus.json | 2 +- tests/test_check_examples.py | 2 + 29 files changed, 5411 insertions(+), 7 deletions(-) rename examples/init/abacus/{ => CuW}/CuW.json (100%) rename examples/init/abacus/{ => CuW}/INPUT (100%) rename examples/init/abacus/{ => CuW}/INPUT.md (100%) create mode 100644 examples/init/abacus/fcc-Al-lcao/Al.STRU create mode 100644 examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf create mode 100644 examples/init/abacus/fcc-Al-lcao/Al_gga_9au_100Ry_4s4p1d.orb create mode 100644 examples/init/abacus/fcc-Al-lcao/INPUT.md create mode 100644 examples/init/abacus/fcc-Al-lcao/INPUT.rlx create mode 100644 examples/init/abacus/fcc-Al-lcao/KPT.md create mode 100644 examples/init/abacus/fcc-Al-lcao/KPT.rlx create mode 100644 examples/init/abacus/fcc-Al-lcao/init.json create mode 100644 examples/init/abacus/fcc-Al-lcao/machine.json create mode 100644 examples/init/abacus/fcc-Al-pw/Al.STRU create mode 100644 examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf create mode 100644 examples/init/abacus/fcc-Al-pw/INPUT.md create mode 100644 examples/init/abacus/fcc-Al-pw/INPUT.rlx create mode 100644 examples/init/abacus/fcc-Al-pw/init.json create mode 100644 examples/init/abacus/fcc-Al-pw/machine.json create mode 100644 examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json create mode 100644 examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json create mode 100644 examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run create mode 100644 examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json create mode 100644 examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 172fc3728..bb7baa2f7 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -2905,7 +2905,7 @@ def make_fp (iter_index, make_fp_vasp(iter_index, jdata) elif fp_style == "pwscf" : make_fp_pwscf(iter_index, jdata) - elif fp_style == "abacus/scf" : + elif fp_style == "abacus" : make_fp_abacus_scf(iter_index, jdata) elif fp_style == "siesta" : make_fp_siesta(iter_index, jdata) @@ -3109,7 +3109,7 @@ def run_fp (iter_index, forward_files = ['input'] + fp_pp_files backward_files = ['output'] run_fp_inner(iter_index, jdata, mdata, forward_files, backward_files, _qe_check_fin, log_file = 'output') - elif fp_style == "abacus/scf": + elif fp_style == "abacus": fp_params = {} if 'user_fp_params' in jdata.keys() : fp_params = jdata['user_fp_params'] @@ -3608,7 +3608,7 @@ def post_fp (iter_index, post_fp_vasp(iter_index, jdata) elif fp_style == "pwscf" : post_fp_pwscf(iter_index, jdata) - elif fp_style == "abacus/scf": + elif fp_style == "abacus": post_fp_abacus_scf(iter_index, jdata) elif fp_style == "siesta": post_fp_siesta(iter_index, jdata) diff --git a/examples/init/abacus/CuW.json b/examples/init/abacus/CuW/CuW.json similarity index 100% rename from examples/init/abacus/CuW.json rename to examples/init/abacus/CuW/CuW.json diff --git a/examples/init/abacus/INPUT b/examples/init/abacus/CuW/INPUT similarity index 100% rename from examples/init/abacus/INPUT rename to examples/init/abacus/CuW/INPUT diff --git a/examples/init/abacus/INPUT.md b/examples/init/abacus/CuW/INPUT.md similarity index 100% rename from examples/init/abacus/INPUT.md rename to examples/init/abacus/CuW/INPUT.md diff --git a/examples/init/abacus/fcc-Al-lcao/Al.STRU b/examples/init/abacus/fcc-Al-lcao/Al.STRU new file mode 100644 index 000000000..6c8b504c6 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/Al.STRU @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +Al 26.982 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_9au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +4.04 0.0 0.0 +0.0 4.04 0.0 +0.0 0.0 4.04 + +ATOMIC_POSITIONS +Direct # Cartesian(Unit is LATTICE_CONSTANT) +Al +0.0 +4 +0.00 0.00 0.00 1 1 1 +0.51 0.51 0.00 1 1 1 +0.50 0.00 0.50 1 1 1 +0.00 0.50 0.50 1 1 1 diff --git a/examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf b/examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf new file mode 100644 index 000000000..51a1e8dba --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/Al_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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1.435508098330e-03 1.147407005317e-03 8.852535528600e-04 + 6.544321470349e-04 4.588642296619e-04 3.006765031383e-04 1.799705705548e-04 + 9.472133372655e-05 4.082158294282e-05 1.227773636824e-05 1.547916295765e-06 + 0.000000000000e+00 \ No newline at end of file diff --git a/examples/init/abacus/fcc-Al-lcao/INPUT.md b/examples/init/abacus/fcc-Al-lcao/INPUT.md new file mode 100644 index 000000000..29fb24cc1 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/INPUT.md @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation md +ntype 1 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 +scf_thr 1e-8 +scf_nmax 100 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 + +cal_stress 1 + +md_type 0 +md_nstep 10 +md_tfirst 10 +md_tfreq 0.5 diff --git a/examples/init/abacus/fcc-Al-lcao/INPUT.rlx b/examples/init/abacus/fcc-Al-lcao/INPUT.rlx new file mode 100644 index 000000000..d5baae348 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/INPUT.rlx @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation relax +ntype 1 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 +scf_thr 1e-8 +scf_nmax 100 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 + +cal_stress 1 + +kspacing 100 diff --git a/examples/init/abacus/fcc-Al-lcao/KPT.md b/examples/init/abacus/fcc-Al-lcao/KPT.md new file mode 100644 index 000000000..c289c0158 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/KPT.md @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/init/abacus/fcc-Al-lcao/KPT.rlx b/examples/init/abacus/fcc-Al-lcao/KPT.rlx new file mode 100644 index 000000000..f5f7f4ec3 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/KPT.rlx @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/examples/init/abacus/fcc-Al-lcao/init.json b/examples/init/abacus/fcc-Al-lcao/init.json new file mode 100644 index 000000000..baedb830f --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/init.json @@ -0,0 +1,24 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "diamond", + "super_cell": [2, 1, 1], + "elements": ["Al"], + "from_poscar": true, + "from_poscar_path": "./Al.STRU", + "potcars": ["Al_ONCV_PBE-1.0.upf"], + "orb_files": ["Al_gga_9au_100Ry_4s4p1d.orb"], + "relax_incar": "./INPUT.rlx", + "md_incar" : "./INPUT.md", + "relax_kpt": "./KPT.rlx", + "md_kpt": "./KPT.md", + "md_nstep": 3, + "scale": [1.00], + "skip_relax": false, + "pert_numb": 2, + "pert_box": 0.03, + "pert_atom": 0.01, + "deepgen_templ": "../generator/template/", + "coll_ndata": 5000, + "_comment": "that's all" +} diff --git a/examples/init/abacus/fcc-Al-lcao/machine.json b/examples/init/abacus/fcc-Al-lcao/machine.json new file mode 100644 index 000000000..ba74f0297 --- /dev/null +++ b/examples/init/abacus/fcc-Al-lcao/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 50 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "group_size": 50, + "local_root":"./", + "source_list": [""] + } + } + ] +} diff --git a/examples/init/abacus/fcc-Al-pw/Al.STRU b/examples/init/abacus/fcc-Al-pw/Al.STRU new file mode 100644 index 000000000..0c5249a4b --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/Al.STRU @@ -0,0 +1,20 @@ +ATOMIC_SPECIES +Al 26.982 Al_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +4.04 0.0 0.0 +0.0 4.04 0.0 +0.0 0.0 4.04 + +ATOMIC_POSITIONS +Direct # Cartesian(Unit is LATTICE_CONSTANT) +Al +0.0 +4 +0.00 0.00 0.00 1 1 1 +0.48 0.53 0.00 1 1 1 +0.50 0.00 0.50 1 1 1 +0.00 0.50 0.50 1 1 1 diff --git a/examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf b/examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf new file mode 100644 index 000000000..51a1e8dba --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/Al_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 1 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29657 -3.97500 5 8 10.30030 + 1 2.41091 -2.55934 5 8 7.02214 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93955 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.69008 + 1 2 2.45967 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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a/examples/init/abacus/fcc-Al-pw/INPUT.rlx b/examples/init/abacus/fcc-Al-pw/INPUT.rlx new file mode 100644 index 000000000..66e41eb09 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/INPUT.rlx @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation relax +ntype 1 +symmetry 1 +pseudo_dir ./ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 40 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +kspacing 200 diff --git a/examples/init/abacus/fcc-Al-pw/init.json b/examples/init/abacus/fcc-Al-pw/init.json new file mode 100644 index 000000000..0874040e4 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/init.json @@ -0,0 +1,23 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "fcc", + "super_cell": [2, 1, 1], + "elements": ["Al"], + "from_poscar": true, + "from_poscar_path": "./Al.STRU", + "potcars": ["Al_ONCV_PBE-1.0.upf"], + "relax_incar": "INPUT.rlx", + "relax_kpt": "KPT", + "md_incar" : "INPUT.md", + "md_kpt" : "KPT", + "skip_relax": false, + "scale": [1.00], + "pert_numb": 10, + "md_nstep" : 10, + "pert_box": 0.01, + "pert_atom": 0.01, + "deepgen_templ": "../generator/template/", + "coll_ndata": 10, + "_comment": "that's all" +} diff --git a/examples/init/abacus/fcc-Al-pw/machine.json b/examples/init/abacus/fcc-Al-pw/machine.json new file mode 100644 index 000000000..ba74f0297 --- /dev/null +++ b/examples/init/abacus/fcc-Al-pw/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 50 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "group_size": 50, + "local_root":"./", + "source_list": [""] + } + } + ] +} 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 cf7dda4dc..a0909cd28 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 @@ -123,7 +123,7 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 50, "fp_task_min": 8, diff --git a/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json b/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json index a5e684d3d..e9cf9b5e9 100644 --- a/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json +++ b/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json @@ -123,7 +123,7 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 30, "fp_task_min": 8, diff --git a/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json new file mode 100644 index 000000000..ba74f0297 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 50 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "group_size": 50, + "local_root":"./", + "source_list": [""] + } + } + ] +} diff --git a/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json new file mode 100644 index 000000000..cdfc177a7 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-lcao/fcc-al/run_param.json @@ -0,0 +1,110 @@ +{ + "type_map": [ + "Al" + ], + "mass_map": [ + 26.9815 + ], + "init_data_prefix": "./", + "init_data_sys": [ + "Al.STRU.02x01x01/02.md/sys-0008/deepmd" + ], + "sys_format":"abacus/stru", + "sys_configs_prefix": "./", + "sys_configs": [ + [ + "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/00000*/STRU" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "Al" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 16 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 10, + 20, + 40 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 100 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "stop_batch": 20000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": false, + "model_devi_jobs": [ + { "sys_idx": [0], "temps": [100], "press": [1.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "00"}, + { "sys_idx": [0], "temps": [100, 300], "press": [1.0, 100.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "01"} + + ], + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_pp_path": "./", + "fp_pp_files": ["Al_ONCV_PBE-1.0.upf"], + "fp_orb_files": ["Al_gga_9au_100Ry_4s4p1d.orb"], + "k_points": [1,1,1,0,0,0], + "user_fp_params":{ + "ntype": 1, + "symmetry": 0, + "basis_type": "lcao", + "ecutwfc": 100, + "scf_thr": 1e-8, + "scf_nmax": 100, + "smearing_method": "gauss", + "smearing_sigma": 0.002, + "mixing_type": "pulay", + "mixing_beta": 0.3, + "cal_force": 1 + } +} diff --git a/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run new file mode 100644 index 000000000..1535634ed --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/INPUT.run @@ -0,0 +1,13 @@ +ntype 1 +ecutwfc 40 +mixing_type pulay +mixing_beta 0.8 +symmetry 1 +nspin 1 +ks_solver cg +smearing_method fixed +smearing_sigma 0.001 +scf_thr 1e-8 +cal_force 1 +kspacing 200 + diff --git a/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json new file mode 100644 index 000000000..ba74f0297 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.0.1", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 200, + "scass_type":"", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "", + "region":"", + "image_name":"", + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"", + "platform": "", + "region":"", + "image_name":"", + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "on_demand":0, + "job_type":"" + } + } + }, + "resources": { + "local_root":"./", + "group_size": 50 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "", + "password": "", + "program_id": , + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"", + "platform": "", + "image_name":"", + "on_demand":0 + } + } + }, + "resources": { + "group_size": 50, + "local_root":"./", + "source_list": [""] + } + } + ] +} diff --git a/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json new file mode 100644 index 000000000..1c492b309 --- /dev/null +++ b/examples/run/dp2.x-lammps-ABACUS-pw/fcc-al/run_param.json @@ -0,0 +1,129 @@ +{ + "type_map": [ + "Al" + ], + "mass_map": [ + 26.9815 + ], + "init_data_prefix": "./", + "init_data_sys": [ + "Al.STRU.02x01x01/02.md/sys-0008/deepmd" + ], + "sys_format":"abacus/stru", + "sys_configs_prefix": "./", + "sys_configs": [ + [ + "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/00000*/STRU" + ], + [ + "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/000010/STRU" + ] + ], + "_comment": " 00.train ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "Al" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 16 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 10, + 20, + 40 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 100 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "stop_batch": 20000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "_comment": "01.model_devi ", + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": false, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 50 + ], + "press": [ + 1.0 + ], + "trj_freq": 10, + "nsteps": 300, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 1 + ], + "temps": [ + 50 + ], + "press": [ + 1.0 + ], + "trj_freq": 10, + "nsteps": 3000, + "ensemble": "nvt", + "_idx": "01" + } + ], + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_pp_path": "./", + "fp_pp_files": [ + "Al_ONCV_PBE-1.0.upf" + ], + "fp_incar": "./INPUT.run" +} diff --git a/tests/generator/param-methane-abacus-diy.json b/tests/generator/param-methane-abacus-diy.json index 257604c19..f7dbbe3d3 100644 --- a/tests/generator/param-methane-abacus-diy.json +++ b/tests/generator/param-methane-abacus-diy.json @@ -126,7 +126,7 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 30, "fp_task_min": 8, diff --git a/tests/generator/param-methane-abacus.json b/tests/generator/param-methane-abacus.json index a5c0deb19..0b2ab547a 100644 --- a/tests/generator/param-methane-abacus.json +++ b/tests/generator/param-methane-abacus.json @@ -126,7 +126,7 @@ ], "_comment": " 02.fp ", - "fp_style": "abacus/scf", + "fp_style": "abacus", "shuffle_poscar": false, "fp_task_max": 30, "fp_task_min": 8, diff --git a/tests/test_check_examples.py b/tests/test_check_examples.py index 78e266333..dd3e61675 100644 --- a/tests/test_check_examples.py +++ b/tests/test_check_examples.py @@ -33,6 +33,8 @@ (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "CH4" / "param_CH4_deepmd-kit-1.1.0.json"), (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "Al" / "param_al_all_gpu-deepmd-kit-1.1.0.json"), (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp-et" / "param_elet.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-ABACUS-lcao" / "fcc-al" / "run_param.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-ABACUS-pw" / "fcc-al" / "run_param.json"), #(run_jdata, p_examples / "run" / "dp1.x-lammps-cp2k" / "methane" / "param-ch4.json"), #(run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-pw" / "methane" / "param.json"), #(run_jdata, p_examples / "run" / "dp1.x-lammps-ABACUS-lcao-dpks" / "methane" / "param.json"), From 741f4cda3e51495df5e812abcbbb1f0296f85698 Mon Sep 17 00:00:00 2001 From: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> Date: Sat, 13 Aug 2022 09:40:33 +0800 Subject: [PATCH 3/3] update run/dp2.x-lammps-cp2k example (#864) * update run/dp2.x-lammps-cp2k example * add example run/dp2.x-lammps-vasp/param_CH4_deepmd-kit-2.0.1.json * Update param_CH4_deepmd-kit-2.0.1.json * add ratio_failed for fp_style_vasp_args and fp_style_cp2k_args * delete fp_pp_path and fp_pp_files * Update arginfo.py `external_input_path` conflict with key `user_fp_params`, so they can not both exist. * change the type of ratio_failed from bool to float --- dpgen/generator/arginfo.py | 10 +- .../param_CH4_deepmd-kit-2.0.1.json | 144 ++++++++++++++++++ tests/test_check_examples.py | 1 + 3 files changed, 153 insertions(+), 2 deletions(-) create mode 100644 examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index 123523b5c..60c3c715b 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -218,6 +218,7 @@ def fp_style_vasp_args() -> List[Argument]: doc_fp_incar = 'Input file for VASP. INCAR must specify KSPACING and KGAMMA.' doc_fp_aniso_kspacing = 'Set anisotropic kspacing. Usually useful for 1-D or 2-D materials. Only support VASP. If it is setting the KSPACING key in INCAR will be ignored.' doc_cvasp = 'If cvasp is true, DP-GEN will use Custodian to help control VASP calculation.' + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' return [ Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path), @@ -226,6 +227,8 @@ def fp_style_vasp_args() -> List[Argument]: Argument("fp_aniso_kspacing", list, optional=True, doc=doc_fp_aniso_kspacing), Argument("cvasp", bool, optional=True, doc=doc_cvasp), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), ] # abacus @@ -342,12 +345,15 @@ def fp_style_siesta_args() -> List[Argument]: def fp_style_cp2k_args() -> List[Argument]: doc_user_fp_params = 'Parameters for cp2k calculation. find detail in manual.cp2k.org. only the kind section must be set before use. we assume that you have basic knowledge for cp2k input.' doc_external_input_path = 'Conflict with key:user_fp_params, use the template input provided by user, some rules should be followed, read the following text in detail.' + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' return [ - Argument("user_fp_params", dict, optional=False, + Argument("user_fp_params", dict, optional=True, doc=doc_user_fp_params), - Argument("external_input_path", str, optional=False, + Argument("external_input_path", str, optional=True, doc=doc_external_input_path), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), ] diff --git a/examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json new file mode 100644 index 000000000..254496728 --- /dev/null +++ b/examples/run/dp2.x-lammps-cp2k/param_CH4_deepmd-kit-2.0.1.json @@ -0,0 +1,144 @@ +{ + "type_map": [ + "H", + "C" + ], + "mass_map": [ + 1, + 12 + ], + "init_data_prefix": "./data", + "init_data_sys": [ + "deepmd" + ], + "sys_configs": [ + [ + "./data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR" + ], + [ + "./data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "H", + "C" + ], + "descriptor": { + "type": "se_a", + "sel": [ + 16, + 4 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 120, + 120, + 120 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 200 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 1, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "_set_prefix": "set", + "stop_batch": 40000, + "_batch_size": 1, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.02, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": true, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 2000, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 1 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 5000, + "ensemble": "nvt", + "_idx": "01" + } + + ], + "ratio_failed": 0.20, + "fp_style": "cp2k", + "shuffle_poscar": false, + "fp_task_max": 30, + "fp_task_min": 1, + "user_fp_params": { + "FORCE_EVAL":{ + "DFT":{ + "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", + "POTENTIAL_FILE_NAME": "GTH_POTENTIALS" + }, + "SUBSYS":{ + "KIND":{ + "_": ["C","H"], + "POTENTIAL": ["GTH-PBE-q4", "GTH-PBE-q1"], + "BASIS_SET": ["DZVP-MOLOPT-GTH","DZVP-MOLOPT-GTH"] + } + } + } + } +} diff --git a/tests/test_check_examples.py b/tests/test_check_examples.py index dd3e61675..991844da7 100644 --- a/tests/test_check_examples.py +++ b/tests/test_check_examples.py @@ -29,6 +29,7 @@ (init_reaction_jdata, p_examples / "init" / "reaction.json"), (simplify_jdata, p_examples / "simplify" / "qm7.json"), (run_jdata, p_examples / "run" / "dp2.x-lammps-vasp" / "param_CH4_deepmd-kit-2.0.1.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-cp2k" / "param_CH4_deepmd-kit-2.0.1.json"), #(run_jdata, p_examples / "run" / "dp2.x-gromacs-gaussian" / "param.json"), (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "CH4" / "param_CH4_deepmd-kit-1.1.0.json"), (run_jdata, p_examples / "run" / "dp1.x-lammps-vasp" / "Al" / "param_al_all_gpu-deepmd-kit-1.1.0.json"),