diff --git a/tools/pkg_plan.txt b/tools/pkg_plan.txt index 480ccbbaf2..830ab81ae8 100644 --- a/tools/pkg_plan.txt +++ b/tools/pkg_plan.txt @@ -2,32 +2,6 @@ # exploring possible packages , can be listed here in python syntax # [ - {'dirname':'swarm', - 'requires': ['../common', "../mpiwrap", '../', '../input', '../motion', "../systemtypes", "../base"], - 'files': [ - "glbopt_master.F", - "glbopt_worker.F", - "glbopt_minhop.F", - "glbopt_mincrawl.F", - "glbopt_callback.F", - "swarm.F", - "swarm_input.F", - "swarm_master.F", - "swarm_message.F", - "swarm_message_i4_1d.f90", - "swarm_message_i4.f90", - "swarm_message_i8_1d.f90", - "swarm_message_i8.f90", - "swarm_message__nametype_.instantiation", - "swarm_message__nametype_.template", - "swarm_message_r4_1d.f90", - "swarm_message_r4.f90", - "swarm_message_r8_1d.f90", - "swarm_message_r8.f90", - "swarm_message_str.f90", - "swarm_mpi.F", - "swarm_worker.F"] - }, #============================================================================ {'dirname':'dbcsrwrap', @@ -51,15 +25,23 @@ #============================================================================ {'dirname':'tmc', - 'requires': ["../", "../base", "../common", "../input", "../mpiwrap", "../systemtypes"], + 'requires': ["../", "../base", "../common", "../input", "../mpiwrap", "../systemtypes", "../fist"], }, #============================================================================ - {'dirname':'start', 'requires': ["../", "../acc", "../base", "../common", "../input", "../dbcsrwrap", "../cpdbcsr", - "../pw", "../tmc", "../swarm", "../mpiwrap", "../vib", "../neb", "../motion", - "../pint", "../dbcsrwrap"], + "../pw", "../tmc", "../swarm", "../mpiwrap", "../dbcsrwrap", "../motion"], + }, + +#============================================================================ + {'dirname':'motion', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../systemtypes", "../qmmm", "../fist", "../qstypes",], + }, + +#============================================================================ + {'dirname':'swarm', + "requires": ["../", "../common", "../mpiwrap", "../input", "../base", "../motion", "../qstypes", "../systemtypes", "../topology"], }, #============================================================================ @@ -187,16 +169,16 @@ 'requires': ["../base", "../common", "../mpiwrap", "../input", "../aobasis"], 'files': ["cell_types.F", "particle_types.F", - "particle_list_types.F", - "mol_kind_new_list_types.F", + "particle_list_types.F", + "mol_kind_new_list_types.F", "cp_subsys_types.F", "virial_types.F", "atomic_kind_types.F", # due to dependencies more stuff follows - "atomic_kind_list_types.F", - "molecule_kind_types.F", + "atomic_kind_list_types.F", + "molecule_kind_types.F", "molecule_types_new.F", "mol_new_list_types.F", - "multipole_types.F", + "multipole_types.F", "cell_methods.F", "qmmm_ff_fist.F", #"soft_basis_set.F", @@ -264,34 +246,34 @@ "pw_env_types.F", "qs_rho_atom_types.F", "semi_empirical_store_int_types.F", - "harris_env_types.F", + "harris_env_types.F", "rt_propagation_types.F", - "ga_environment_types.F", - "qs_ks_qmmm_types.F", - "mp2_types.F", - "ewald_pw_types.F", - "qmmm_types.F", - "qs_local_rho_types.F", - "kg_environment_types.F", - "qs_matrix_pools.F", - "qs_charges_types.F", - "fist_nonbond_env_types.F", + "ga_environment_types.F", + "qs_ks_qmmm_types.F", + "mp2_types.F", + "ewald_pw_types.F", + "qmmm_types.F", + "qs_local_rho_types.F", + "kg_environment_types.F", + "qs_matrix_pools.F", + "qs_charges_types.F", + "fist_nonbond_env_types.F", "qs_rho0_types.F", "scp_environment_types.F", - "qs_wf_history_types.F", - "semi_empirical_types.F", - "rel_control_types.F", - "ewald_environment_types.F", - "lri_environment_types.F", - "cp_ddapc_types.F", - "et_coupling_types.F", - "ep_qs_types.F", - "hartree_local_types.F", + "qs_wf_history_types.F", + "semi_empirical_types.F", + "rel_control_types.F", + "ewald_environment_types.F", + "lri_environment_types.F", + "cp_ddapc_types.F", + "et_coupling_types.F", + "ep_qs_types.F", + "hartree_local_types.F", "semi_empirical_mpole_types.F", "atprop_types.F", - "qs_linres_types.F", - "dm_ls_scf_types.F", - "qs_oce_types.F", + "qs_linres_types.F", + "dm_ls_scf_types.F", + "qs_oce_types.F", "qs_diis_types.F", "qs_period_efield_types.F" ] }, @@ -384,124 +366,6 @@ }, -#============================================================================ - {'dirname':'vib', - 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../systemtypes"], - 'files': [ - "vibrational_analysis.F", - "input_cp2k_vib.F", - ], - }, - -#============================================================================ - {'dirname':'neb', - 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../motion", "../systemtypes"], - 'files': [ - "neb_io.F", - "neb_md_utils.F", - "neb_methods.F", - "neb_opt_utils.F", - "neb_types.F", - "neb_utils.F", - ], - }, - -#============================================================================ - {'dirname':'motion', - 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../systemtypes"], - 'files': [ - # MC - "tamc_run.F", - "mc_control.F", - "mc_coordinates.F", - "mc_ensembles.F", - "mc_environment_types.F", - "mc_ge_moves.F", - "mc_misc.F", - "mc_move_control.F", - "mc_moves.F", - "mc_run.F", - "mc_types.F", - - # MD - "md_run.F", - "velocity_verlet_control.F", - "md_vel_utils.F", - "integrator.F", - "md_util.F", - "md_energies.F", - "md_ener_types.F", - "mdctrl_methods.F", - "thermostat_types.F", - "thermostat_methods.F", - "thermostat_utils.F", - "thermal_region_types.F", - "thermal_region_utils.F", - "simpar_methods.F", - "reftraj_types.F", - "reftraj_util.F", - "barostat_types.F", - "barostat_utils.F", - "md_environment_types.F", - "md_conserved_quantities.F", - "integrator_utils.F", - - # GEOPT - "geo_opt.F", - "gopt_f77_methods.F", - "gopt_f77_methods.h", - "gopt_f_methods.F", - "gopt_f_types.F", - "dimer_methods.F", - "dimer_types.F", - "dimer_utils.F", - "bfgs_optimizer.F", - "cg_optimizer.F", - "cg_utils.F", - "cp_lbfgs_optimizer_gopt.F", - "cp_lbfgs_geo.F", - "cp_lbfgs.F", - "shell_opt.F", - "cell_opt.F", - "cell_opt_utils.F", - "cell_opt_types.F", - "gopt_param_types.F", - - # MISC - "csvr_system_dynamics.F", - "csvr_system_mapping.F", - "csvr_system_init.F", - "free_energy_methods.F", - "al_system_init.F", - "al_system_dynamics.F", - "al_system_mapping.F", - "extended_system_init.F", - "extended_system_dynamics.F", - "extended_system_mapping.F", - "averages_types.F", - "wiener_process.F", - "gle_system_dynamics.F", - ], - }, - -#============================================================================ - {'dirname':'pint', - 'requires': ["../", "../base", "../common","../mpiwrap", "../input", "../motion", "../systemtypes"], - 'files': [ - "pint_gle.F", - "pint_io.F", - "pint_methods.F", - "pint_normalmode.F", - "pint_public.F", - "pint_staging.F", - "pint_transformations.F", - "pint_types.F", - "helium_methods.F", - "helium_sampling.F", - "helium_interactions.F", - ] - }, - #============================================================================ {'dirname':'xc', diff --git a/tools/pkg_plan_motion.txt b/tools/pkg_plan_motion.txt new file mode 100644 index 0000000000..4a4c1c654f --- /dev/null +++ b/tools/pkg_plan_motion.txt @@ -0,0 +1,151 @@ +# +# exploring possible packages , can be listed here in python syntax +# +[ + +#============================================================================ + {'dirname':'start', + "requires": ["../", "../common", "../input", "../dbcsrwrap", "../pw", "../tmc", + "../acc", "../base", "../mpiwrap", "../swarm", + "../vib", "../geopt", "../pint", "../mc", "../md", "../neb", "../rt"] , + }, + + +#============================================================================ + {'dirname':'swarm', + "requires": ["../", "../common", "../mpiwrap", "../input", "../base", "../motion", "../md", "../geopt"], + }, + +#============================================================================ + {'dirname':'mc', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../motion", "../md", "../rt",], + 'files': [ + "tamc_run.F", + "mc_control.F", + "mc_coordinates.F", + "mc_ensembles.F", + "mc_environment_types.F", + "mc_ge_moves.F", + "mc_misc.F", + "mc_move_control.F", + "mc_moves.F", + "mc_run.F", + "mc_types.F", + ], + }, + +#============================================================================ + {'dirname':'md', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../motion"], + 'files': [ + "md_run.F", + "velocity_verlet_control.F", + "md_vel_utils.F", + "integrator.F", + "md_util.F", + "md_energies.F", + "md_ener_types.F", + "mdctrl_methods.F", + "thermostat_types.F", + "thermostat_methods.F", + "thermostat_utils.F", + "thermal_region_types.F", + "thermal_region_utils.F", + "simpar_methods.F", + "reftraj_types.F", + "reftraj_util.F", + "barostat_types.F", + "barostat_utils.F", + "md_environment_types.F", + "md_conserved_quantities.F", + "integrator_utils.F", + ], + }, + +#============================================================================ + {'dirname':'geopt', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../motion"], + 'files': [ + "geo_opt.F", + "gopt_f77_methods.F", + "gopt_f77_methods.h", + "gopt_f_methods.F", + "gopt_f_types.F", + "dimer_methods.F", + "dimer_types.F", + "dimer_utils.F", + "bfgs_optimizer.F", + "cg_optimizer.F", + "cg_utils.F", + "cp_lbfgs_optimizer_gopt.F", + "cp_lbfgs_geo.F", + "cp_lbfgs.F", + "shell_opt.F", + "cell_opt.F", + "cell_opt_utils.F", + "cell_opt_types.F", + "gopt_param_types.F", + ], + }, + +#============================================================================ + {'dirname':'pint', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../motion"], + 'files': [ + "pint_gle.F", + "pint_io.F", + "pint_methods.F", + "pint_normalmode.F", + "pint_public.F", + "pint_staging.F", + "pint_transformations.F", + "pint_types.F", + "helium_methods.F", + "helium_sampling.F", + "helium_interactions.F", + ], + }, + +#============================================================================ + {'dirname':'neb', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../motion", "../geopt", "../md"], + 'files': [ + "neb_io.F", + "neb_md_utils.F", + "neb_methods.F", + "neb_opt_utils.F", + "neb_types.F", + "neb_utils.F", + ], + }, + +#============================================================================ + {'dirname':'vib', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../motion"], + 'files': [ + "vibrational_analysis.F", + "input_cp2k_vib.F", + ], + }, + +#============================================================================ + {'dirname':'rt', + 'requires': ["../", "../base", "../common","../mpiwrap","../input", "../fm", "../dbcsrwrap", "../aobasis", "../motion", "../md"], + 'files': [ + "rtp_admm_methods.F", + "rt_delta_pulse.F", + "rt_hfx_utils.F", + "rt_make_propagators.F", + "rt_matrix_exp_dbcsr.F", + "rt_matrix_exp.F", + "rt_propagation_methods.F", + "rt_propagation_output.F", + "rt_propagation_types.F", + "rt_propagation_utils.F", + "rt_propagator_init.F", + "rt_propagation.F", + ], + }, + +] +