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nomad-meta-info
nomad-meta-info
Commit ebc9eba5 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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Merge branch 'md_final2' with new meta info, without renames

parents fdceeb7c 5952bcba
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.gitignore
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......@@ -8,6 +8,8 @@ syntax: glob
*.old
*.pyc
*.bk
*.bk*
*.tmp
*.swp
.DS_Store
......
meta_info/meta_dictionary/abinit.meta_dictionary.json 0 → 100644
View file @ ebc9eba5
{
"metadict_name":"abinit",
"metadict_description":[
"meta info used by the ABINIT parser, all names are expected to start with ",
"x_abinit_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"abinit_autogenerated"
},{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_abinit_atom_force",
"meta_type":"type-value",
"meta_description":[
"Force acting on an atom at the end of a single configuration ",
"calculation"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_atom_force_final",
"meta_type":"type-value",
"meta_description":[
"Force acting on an atom at the end of the ",
"dataset"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_atom_xcart",
"meta_type":"type-value",
"meta_description":[
"Cartesian coordinates of an atom at the end of a single configuration ",
"calculation"],
"meta_parent_section":"section_system",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_atom_xcart_final",
"meta_type":"type-value",
"meta_description":[
"Cartesian coordinates of an atom at the end of the ",
"dataset"],
"meta_parent_section":"section_system",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_completed",
"meta_type":"type-value",
"meta_description":"Message that the calculation was completed",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_dataset_number",
"meta_type":"type-value",
"meta_description":"Dataset number",
"meta_parent_section":"x_abinit_section_dataset_header",
"meta_data_type":"int",
"meta_repeats":true
},{
"meta_name":"x_abinit_eig_filename",
"meta_type":"type-value",
"meta_description":[
"Name of file where the eigenvalues were written ",
"to."],
"meta_parent_section":"x_abinit_section_dataset",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_eigenvalues",
"meta_type":"type-value",
"meta_description":"List of eigenvalues on a given k-point",
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_energy_band",
"meta_type":"type-value",
"meta_description":"Band energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_ewald",
"meta_type":"type-value",
"meta_description":"Ewald energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_hartree",
"meta_type":"type-value",
"meta_description":"Hartree energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_internal",
"meta_type":"type-value",
"meta_description":"Internal energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_kinetic",
"meta_type":"type-value",
"meta_description":"Kinetic energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_ktentropy",
"meta_type":"type-value",
"meta_description":"-kT*entropy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_psp_core",
"meta_type":"type-value",
"meta_description":"Pseudopotential core energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_psp_local",
"meta_type":"type-value",
"meta_description":"Local pseudopotential energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_psp_nonlocal",
"meta_type":"type-value",
"meta_description":"Non-local pseudopotential energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_total",
"meta_type":"type-value",
"meta_description":"Total energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_energy_xc",
"meta_type":"type-value",
"meta_description":"XC energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_fermi_energy",
"meta_type":"type-value",
"meta_description":"Fermi energy.",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_geometry_optimization_converged",
"meta_type":"type-value",
"meta_description":[
"Determines whether a geometry optimization is ",
"converged."],
"meta_parent_section":"x_abinit_section_dataset",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_input_file",
"meta_type":"type-value",
"meta_description":"Input file name",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_input_files_root",
"meta_type":"type-value",
"meta_description":"Root for input files",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_kpt",
"meta_type":"type-value",
"meta_description":"The reduced coordinates of a k-point",
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_magnetisation",
"meta_type":"type-value",
"meta_description":"Total magnetisation.",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_occupations",
"meta_type":"type-value",
"meta_description":"List of occupations on a given k-point",
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_output_file",
"meta_type":"type-value",
"meta_description":"Output file name",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_output_files_root",
"meta_type":"type-value",
"meta_description":"Root for output files",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_parallel_compilation",
"meta_type":"type-value",
"meta_description":"Parallel or sequential compilation",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_section_dataset_header",
"meta_type":"type-section",
"meta_description":"-",
"meta_parent_section":"x_abinit_section_dataset",
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_abinit_section_stress_tensor",
"meta_type":"type-section",
"meta_description":"Section describing the stress tensor",
"meta_parent_section":"section_single_configuration_calculation",
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_abinit_section_var",
"meta_type":"type-section",
"meta_description":"-",
"meta_parent_section":"section_run",
"meta_repeats":true,
"meta_context_identifier":[]
},{
"meta_name":"x_abinit_single_configuration_calculation_converged",
"meta_type":"type-value",
"meta_description":[
"Determines whether a single configuration calculation is ",
"converged."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_start_date",
"meta_type":"type-value",
"meta_description":"Start date as string",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_start_time",
"meta_type":"type-value",
"meta_description":"Start time as string",
"meta_parent_section":"section_run",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_stress_tensor_xx",
"meta_type":"type-value",
"meta_description":"xx component of the stress tensor",
"meta_parent_section":"x_abinit_section_stress_tensor",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_stress_tensor_yx",
"meta_type":"type-value",
"meta_description":"yx component of the stress tensor",
"meta_parent_section":"x_abinit_section_stress_tensor",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_stress_tensor_yy",
"meta_type":"type-value",
"meta_description":"yy component of the stress tensor",
"meta_parent_section":"x_abinit_section_stress_tensor",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_stress_tensor_zx",
"meta_type":"type-value",
"meta_description":"zx component of the stress tensor",
"meta_parent_section":"x_abinit_section_stress_tensor",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_stress_tensor_zy",
"meta_type":"type-value",
"meta_description":"zy component of the stress tensor",
"meta_parent_section":"x_abinit_section_stress_tensor",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_stress_tensor_zz",
"meta_type":"type-value",
"meta_description":"zz component of the stress tensor",
"meta_parent_section":"x_abinit_section_stress_tensor",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_total_cpu_time",
"meta_type":"type-value",
"meta_description":"Total CPU time",
"meta_parent_section":"section_run",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_total_wallclock_time",
"meta_type":"type-value",
"meta_description":"Total wallclock time",
"meta_parent_section":"section_run",
"meta_data_type":"float"
},{
"meta_name":"x_abinit_vardtset",
"meta_type":"type-value",
"meta_description":"Variable dataset number",
"meta_parent_section":"x_abinit_section_var",
"meta_data_type":"int",
"meta_repeats":true
},{
"meta_name":"x_abinit_varname",
"meta_type":"type-value",
"meta_description":"Variable name",
"meta_parent_section":"x_abinit_section_var",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_vartruncation",
"meta_type":"type-value",
"meta_description":"Variable truncation length",
"meta_parent_section":"x_abinit_section_var",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_varvalue",
"meta_type":"type-value",
"meta_description":"Variable value",
"meta_parent_section":"x_abinit_section_var",
"meta_data_type":"string",
"meta_repeats":true
},{
"meta_name":"x_abinit_vprim_1",
"meta_type":"type-value",
"meta_description":"Primitive axis 1",
"meta_parent_section":"x_abinit_section_dataset_header",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_vprim_2",
"meta_type":"type-value",
"meta_description":"Primitive axis 2",
"meta_parent_section":"x_abinit_section_dataset_header",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_vprim_3",
"meta_type":"type-value",
"meta_description":"Primitive axis 3",
"meta_parent_section":"x_abinit_section_dataset_header",
"meta_data_type":"string"
},{
"meta_name":"x_abinit_wtk",
"meta_type":"type-value",
"meta_description":"A k-point weight",
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"string",
"meta_repeats":true
}]
}
meta_info/meta_dictionary/abinit_autogenerated.meta_dictionary.json 0 → 100644
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meta_info/meta_dictionary/all.meta_dictionary.json 0 → 100644
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{
"metadict_name":"all",
"metadict_description":[
"file collecting all the meta info files (i.e. with all code specific ",
"parts)"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"repository"
},{
"metadict_required_name":"stats"
},{
"metadict_required_name":"atomic_data"
},{
"metadict_required_name":"phonopy"
},{
"metadict_required_name":"mopac"
},{
"metadict_required_name":"fplo"
},{
"metadict_required_name":"orca"
},{
"metadict_required_name":"gamess"
},{
"metadict_required_name":"atk"
},{
"metadict_required_name":"asap"
},{
"metadict_required_name":"dftb_plus"
},{
"metadict_required_name":"abinit"
},{
"metadict_required_name":"elk"
},{
"metadict_required_name":"wien2k"
},{
"metadict_required_name":"quantum_espresso"
},{
"metadict_required_name":"gulp"
},{
"metadict_required_name":"smeagol"
},{
"metadict_required_name":"siesta"
},{
"metadict_required_name":"octopus"
},{
"metadict_required_name":"gpaw"
},{
"metadict_required_name":"vasp"
},{
"metadict_required_name":"dmol3"
},{
"metadict_required_name":"qbox"
},{
"metadict_required_name":"lib_atoms"
},{
"metadict_required_name":"dl_poly"
},{
"metadict_required_name":"nwchem"
},{
"metadict_required_name":"cpmd"
},{
"metadict_required_name":"cp2k"
},{
"metadict_required_name":"castep"
},{
"metadict_required_name":"tinker"
},{
"metadict_required_name":"charmm"
},{
"metadict_required_name":"namd"
},{
"metadict_required_name":"gromos"
},{
"metadict_required_name":"gromacs"
},{
"metadict_required_name":"amber"
},{
"metadict_required_name":"lammps"
},{
"metadict_required_name":"elastic"
},{
"metadict_required_name":"exciting"
},{
"metadict_required_name":"crystal"
},{
"metadict_required_name":"gaussian"
},{
"metadict_required_name":"turbomole"
},{
"metadict_required_name":"onetep"
},{
"metadict_required_name":"fhi_aims"
},{
"metadict_required_name":"common"
}],
"meta_info_entry":[]
}
meta_info/meta_dictionary/amber.meta_dictionary.json 0 → 100644
View file @ ebc9eba5
{
"metadict_name":"amber",
"metadict_description":[
"meta info used by the AMBER parser, all names are expected to start with ",
"x_amber_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_amber_atom_positions_image_index",
"meta_type":"type-value",
"meta_description":"PBC image flag index.",
"meta_parent_section":"section_system",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_units":" "
},{
"meta_name":"x_amber_atom_positions_scaled",
"meta_type":"type-value",
"meta_description":[
"Position of the atoms in a scaled format [0, ",
"1]."],
"meta_parent_section":"section_system",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_units":" "
},{
"meta_name":"x_amber_atom_positions_wrapped",
"meta_type":"type-value",
"meta_description":[
"Position of the atoms wrapped back to the periodic ",
"box."],
"meta_parent_section":"section_system",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_fixed":3
}],
"meta_units":"m"
},{
"meta_name":"x_amber_atom_type_element",
"meta_type":"type-value",
"meta_description":"Element symbol of an atom type.",
"meta_parent_section":"section_atom_type",
"meta_data_type":"string"
},{
"meta_name":"x_amber_atom_type_radius",
"meta_type":"type-value",
"meta_description":"van der Waals radius of an atom type.",
"meta_parent_section":"section_atom_type",
"meta_data_type":"float"
},{
"meta_name":"x_amber_barostat_target_pressure",
"meta_type":"type-value",
"meta_description":"MD barostat target pressure.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_barostat"],
"meta_data_type":"float",
"meta_units":"Pa"
},{
"meta_name":"x_amber_barostat_tau",
"meta_type":"type-value",
"meta_description":"MD barostat relaxation time.",
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_barostat"],
"meta_data_type":"float",
"meta_units":"s"
},{
"meta_name":"x_amber_barostat_type",
"meta_type":"type-value",
"meta_description":[
"MD barostat type, valid values are defined in the barostat_type wiki ",
"page."],
"meta_parent_section":"section_sampling_method",
"meta_abstract_types":[
"settings_barostat"],
"meta_data_type":"string"
},{
"meta_name":"x_amber_data_angle_count_store",
"meta_type":"type-value",
"meta_description":"store temporarly",
"meta_parent_section":"section_topology",
"meta_data_type":"int"
},{
"meta_name":"x_amber_data_angle_list_store",
"meta_type":"type-value",
"meta_description":"tmp",
"meta_parent_section":"section_topology",
"meta_data_type":"string"
},{
"meta_name":"x_amber_data_angles_store",
"meta_type":"type-value",
"meta_description":"store temporarly",
"meta_parent_section":"section_topology",
"meta_data_type":"string"
},{
"meta_name":"x_amber_data_atom_types_store",
"meta_type":"type-value",
"meta_description":"store temporarly",
"meta_parent_section":"section_topology",
"meta_data_type":"int"
},{
"meta_name":"x_amber_data_bond_count_store",
"meta_type":"type-value",
"meta_description":"store temporarly",
"meta_parent_section":"section_topology",
"meta_data_type":"int"
},{
"meta_name":"x_amber_data_bond_list_store",
"meta_type":"type-value",
"meta_description":"tmp",
"meta_parent_section":"section_topology",
"meta_data_type":"string"
},{
"meta_name":"x_amber_data_bond_types_store",
"meta_type":"type-value",
"meta_description":"store temporarly",
"meta_parent_section":"section_topology",
"meta_data_type":"int"
},{
"meta_name":"x_amber_data_dihedral_coeff_list_store",