Commit ebc9eba5 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)

Merge branch 'md_final2' with new meta info, without renames

parents fdceeb7c 5952bcba
......@@ -8,6 +8,8 @@ syntax: glob
*.old
*.pyc
*.bk
*.bk*
*.tmp
*.swp
.DS_Store
......
{
"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",