- 29 Jan, 2016 1 commit
-
-
Carl Poelking authored
-
- 28 Jan, 2016 2 commits
-
-
Franz Knuth authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 27 Jan, 2016 2 commits
-
-
Riello, Massimo (mriello) authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 26 Jan, 2016 3 commits
-
-
Lauri Himanen authored
-
Lauri Himanen authored
-
Lauri Himanen authored
-
- 25 Jan, 2016 1 commit
-
-
Lauri Himanen authored
-
- 23 Jan, 2016 1 commit
-
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 22 Jan, 2016 2 commits
-
-
Franz Knuth authored
-
Luca authored
some description in *_van_der_Waals* added stress_tensor_kind energy_comparable_type -> energy_comparable_kind
-
- 21 Jan, 2016 2 commits
-
-
Franz Knuth authored
common: assigned right section (section_scf_iteration) to energy_total_T0_per_atom_scf_iteratsection_scf_iterationion fhi_aims: added more metadata for the parser
-
Riello, Massimo (mriello) authored
-
- 20 Jan, 2016 2 commits
-
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Riello, Massimo (mriello) authored
-
- 19 Jan, 2016 1 commit
-
-
Mohamed, Fawzi Roberto (fawzi) authored
## dimension types -> number_of_* atom_kind_natoms -> number_of_atom_kinds basis_set_atom_centered_nbasis_functions -> number_of_basis_functions_in_basis_set_atom_centered basis_set_atom_centered_nkinds -> number_of_kinds_in_basis_set_atom_centered eigenvalues_eigenvalues_number -> number_of_eigenvalues eigenvalues_kpoints_number -> number_of_eigenvalues_kpoints n_k_point_segments -> number_of_k_point_segments n_k_points_per_segment -> number_of_k_points_per_segment section_basis_nbasis_functions -> number_of_basis_functions atom_number -> number_of_atoms ## all meta info names should contain at least one "_" energy -> energy_value method -> calculation_method cell -> simulation_cell ## uniform handling of method related things stress_tensor van der Waals relativity ## other * links to public wiki * improved section_method and settings_*
-
- 18 Jan, 2016 1 commit
-
-
Luca authored
-
- 17 Jan, 2016 2 commits
-
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 16 Jan, 2016 3 commits
-
-
Mohamed, Fawzi Roberto (fawzi) authored
* removed perturbative/scf_converged, now always repeat the section * added method/method_current to integrate more easily semiempirical and similar * added explicit section reference type, avoid misusing sections (also uses extra key referencedSections) * added derived key for derived quantities * redundant would also be supported breaks parsers, will need fixes
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Lauri Himanen authored
-
- 15 Jan, 2016 1 commit
-
-
Luca authored
-
- 12 Jan, 2016 1 commit
-
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 11 Jan, 2016 5 commits
-
-
Luca authored
-
Luca authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 09 Jan, 2016 1 commit
-
-
Mohamed, Fawzi Roberto (fawzi) authored
-
- 25 Dec, 2015 1 commit
-
-
Mohamed, Fawzi Roberto (fawzi) authored
gpaw, lammps, octopus, quantum espresso, sample parser, turbomole, castep, cp2k
-
- 22 Dec, 2015 2 commits
-
-
Lauri Himanen authored
-
Lauri Himanen authored
-
- 18 Dec, 2015 6 commits
-
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Mohamed, Fawzi Roberto (fawzi) authored
-
Mohamed, Fawzi Roberto (fawzi) authored
skeleton for parser specific meta info: cp2k, castep, gpaw, lammps, octopus, quantum_espresso, turbomole
-
Lauri Himanen authored
-
Lauri Himanen authored
-
Franz Knuth authored
-