How to use the dpgen.auto_test.lib.lammps.make_lammps_press_relax function in dpgen

To help you get started, we’ve selected a few dpgen examples, based on popular ways it is used in public projects.

Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.

github deepmodeling / dpgen / dpgen / auto_test / MEAM_LMP.py View on Github external
or (task_type == 'surface' and not static):
            fc = lammps.make_lammps_equi('conf.lmp', ntypes, lammps.inter_meam, model_param,
                                         etol, ftol, maxiter, maxeval, change_box)

        if task_type == 'static' \
                or (task_type == 'surface' and static):
            fc = lammps.make_lammps_eval('conf.lmp', ntypes, lammps.inter_meam, model_param)

        if task_type == 'elastic':
            fc = lammps.make_lammps_elastic('conf.lmp', ntypes, lammps.inter_meam, model_param,
                                            etol, ftol, maxiter, maxeval)

        if task_type == 'vacancy' \
                or (task_type == 'eos' and change_box) \
                or (task_type == 'interstitial'):
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale2equi, lammps.inter_meam,
                                                model_param, B0, bp, etol, ftol, maxiter, maxeval)

        if reprod_opt:
            fc = lammps.make_lammps_eval('conf.lmp', ntypes, lammps.inter_meam, model_param)

        with open(os.path.join(output_dir, 'in.lammps'), 'w') as fp:
            fp.write(fc)
github deepmodeling / dpgen / dpgen / auto_test / gen_04_interstitial.py View on Github external
os.symlink(os.path.relpath(equi_contcar), 'POSCAR')
    #lammps.poscar_from_last_dump(equi_dump, task_poscar, type_map)
    os.chdir(cwd)
    # gen structure from equi poscar
    print("task poscar: ", task_poscar)
    ss = Structure.from_file(task_poscar)
    # gen defects
    vds = InterstitialGenerator(ss, insert_ele)
    dss = []
    for jj in vds :
        dss.append(jj.generate_defect_structure(supercell))
    # gen tasks
    cwd = os.getcwd()
    # make lammps.in, relax at 0 bar (scale = 1)
    if task_type=='deepmd':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_deepmd,
                                        model_name)
    elif task_type =='meam':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_meam,
                                        model_param)
    f_lammps_in = os.path.join(task_path, 'lammps.in')
    with open(f_lammps_in, 'w') as fp :
        fp.write(fc)
    # gen tasks
    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
    cwd = os.getcwd()
github deepmodeling / dpgen / dpgen / auto_test / gen_03_vacancy.py View on Github external
# gen defects
    vds = VacancyGenerator(ss)
    dss = []
    for jj in vds :
        dss.append(jj.generate_defect_structure(supercell))
    # gen tasks
    cwd = os.getcwd()
    # make lammps.in, relax at 0 bar (scale = 1)
    if task_type=='deepmd':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_deepmd,
                                        model_name)
    elif task_type =='meam':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_meam,
                                        model_param)
    f_lammps_in = os.path.join(task_path, 'lammps.in')
    with open(f_lammps_in, 'w') as fp :
        fp.write(fc)
    # gen tasks
    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
    cwd = os.getcwd()

    os.chdir(task_path)
    for ii in model_name :
        if os.path.exists(ii) :
            os.remove(ii)
    for (ii,jj) in zip(models, model_name) :
github deepmodeling / dpgen / dpgen / auto_test / gen_04_interstitial.py View on Github external
# gen defects
    vds = InterstitialGenerator(ss, insert_ele)
    dss = []
    for jj in vds :
        dss.append(jj.generate_defect_structure(supercell))
    # gen tasks
    cwd = os.getcwd()
    # make lammps.in, relax at 0 bar (scale = 1)
    if task_type=='deepmd':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_deepmd,
                                        model_name)
    elif task_type =='meam':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_meam,
                                        model_param)
    f_lammps_in = os.path.join(task_path, 'lammps.in')
    with open(f_lammps_in, 'w') as fp :
        fp.write(fc)
    # gen tasks
    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
    cwd = os.getcwd()

    os.chdir(task_path)
    for ii in model_name :
        if os.path.exists(ii) :
            os.remove(ii)
    for (ii,jj) in zip(models, model_name) :
github deepmodeling / dpgen / dpgen / auto_test / gen_01_eos.py View on Github external
# # link conf
        # os.symlink(os.path.relpath(conf_file), 'conf.lmp')
        # make conf
        scale_ss = ss.copy()
        scale_ss.scale_lattice(vol * natoms)
        scale_ss.to('POSCAR', 'POSCAR')
        lammps.cvt_lammps_conf('POSCAR', 'conf.lmp')
        ptypes = vasp.get_poscar_types('POSCAR')
        lammps.apply_type_map('conf.lmp', type_map, ptypes)
        # link models
        for (ii,jj) in zip(share_models, model_name) :
            os.symlink(os.path.relpath(ii), jj)
        # make lammps input
        scale = (vol / vpa) ** (1./3.)
        if task_type=='deepmd':
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale,lammps.inter_deepmd, model_name)
        elif task_type =='meam':
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale,lammps.inter_meam, model_param)    
        with open(os.path.join(vol_path, 'lammps.in'), 'w') as fp :
            fp.write(fc)
        os.chdir(cwd)
github deepmodeling / dpgen / dpgen / auto_test / gen_03_vacancy.py View on Github external
if os.path.isfile('POSCAR') :
        os.remove('POSCAR')
    os.symlink(os.path.relpath(equi_contcar), 'POSCAR')
    os.chdir(cwd)
    # gen structure from equi poscar
    ss = Structure.from_file(task_poscar)
    # gen defects
    vds = VacancyGenerator(ss)
    dss = []
    for jj in vds :
        dss.append(jj.generate_defect_structure(supercell))
    # gen tasks
    cwd = os.getcwd()
    # make lammps.in, relax at 0 bar (scale = 1)
    if task_type=='deepmd':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_deepmd,
                                        model_name)
    elif task_type =='meam':
        fc = lammps.make_lammps_press_relax('conf.lmp',
                                        ntypes,
                                        1,
                                        lammps.inter_meam,
                                        model_param)
    f_lammps_in = os.path.join(task_path, 'lammps.in')
    with open(f_lammps_in, 'w') as fp :
        fp.write(fc)
    # gen tasks
    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
    cwd = os.getcwd()
github deepmodeling / dpgen / dpgen / auto_test / DEEPMD_LMP.py View on Github external
or (task_type == 'surface' and not static):
            fc = lammps.make_lammps_equi('conf.lmp', ntypes, lammps.inter_deepmd, model_param,
                                         etol, ftol, maxiter, maxeval, change_box)

        if task_type == 'static' \
                or (task_type == 'surface' and static):
            fc = lammps.make_lammps_eval('conf.lmp', ntypes, lammps.inter_deepmd, model_param)

        if task_type == 'elastic':
            fc = lammps.make_lammps_elastic('conf.lmp', ntypes, lammps.inter_deepmd, model_param,
                                            etol, ftol, maxiter, maxeval)

        if task_type == 'vacancy' \
                or (task_type == 'eos' and change_box) \
                or (task_type == 'interstitial'):
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale2equi, lammps.inter_deepmd,
                                                model_param, B0, bp, etol, ftol, maxiter, maxeval)
        if reprod_opt:
            fc = lammps.make_lammps_eval('conf.lmp', ntypes, lammps.inter_deepmd, model_param)

        with open(os.path.join(output_dir, 'in.lammps'), 'w') as fp:
            fp.write(fc)
github deepmodeling / dpgen / dpgen / auto_test / gen_01_eos.py View on Github external
# make conf
        scale_ss = ss.copy()
        scale_ss.scale_lattice(vol * natoms)
        scale_ss.to('POSCAR', 'POSCAR')
        lammps.cvt_lammps_conf('POSCAR', 'conf.lmp')
        ptypes = vasp.get_poscar_types('POSCAR')
        lammps.apply_type_map('conf.lmp', type_map, ptypes)
        # link models
        for (ii,jj) in zip(share_models, model_name) :
            os.symlink(os.path.relpath(ii), jj)
        # make lammps input
        scale = (vol / vpa) ** (1./3.)
        if task_type=='deepmd':
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale,lammps.inter_deepmd, model_name)
        elif task_type =='meam':
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale,lammps.inter_meam, model_param)    
        with open(os.path.join(vol_path, 'lammps.in'), 'w') as fp :
            fp.write(fc)
        os.chdir(cwd)
github deepmodeling / dpgen / dpgen / auto_test / EAM_ALLOY_LMP.py View on Github external
or (task_type == 'surface' and not static):
            fc = lammps.make_lammps_equi('conf.lmp', ntypes, lammps.inter_eam_alloy, model_param,
                                         etol, ftol, maxiter, maxeval, change_box)

        if task_type == 'static' \
                or (task_type == 'surface' and static):
            fc = lammps.make_lammps_eval('conf.lmp', ntypes, lammps.inter_eam_alloy, model_param)

        if task_type == 'elastic':
            fc = lammps.make_lammps_elastic('conf.lmp', ntypes, lammps.inter_eam_alloy, model_param,
                                            etol, ftol, maxiter, maxeval)

        if task_type == 'vacancy' \
                or (task_type == 'eos' and change_box) \
                or (task_type == 'interstitial' and not reprod_opt):
            fc = lammps.make_lammps_press_relax('conf.lmp', ntypes, scale2equi, lammps.inter_eam_alloy,
                                                model_param, B0, bp, etol, ftol, maxiter, maxeval)

        if reprod_opt:
            fc = lammps.make_lammps_eval('conf.lmp', ntypes, lammps.inter_eam_alloy, model_param)

        with open(os.path.join(output_dir, 'in.lammps'), 'w') as fp:
            fp.write(fc)