Updated readme, moved regtests.

343faa63 · Lauri Himanen · 892d047c · 343faa63 · 343faa63 · 343faa63
Commit 343faa63 authored Jul 19, 2017 by Lauri Himanen
161 changed files
--- a/README.md
+++ b/README.md
@@ -32,7 +32,14 @@ pip install -r requirements.txt
 pip install -e .
 ```

-Download and install the parser:
+Then download the metainfo definitions to the same folder where the
+'python-common' repository was cloned:
+
+```sh
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info.git
+```
+
+Finally download and install the parser:

 ```sh
 git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k.git

--- a/parser/parser-cp2k/cp2kparser/regtest/README.md
+++ b/parser/parser-cp2k/cp2kparser/regtest/README.md
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/BASIS_SET
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/BASIS_SET
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/GTH_POTENTIALS
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/GTH_POTENTIALS
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/b3lyp/b3lyp.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/b3lyp/b3lyp.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/b3lyp/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/b3lyp/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/blyp/blyp.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/blyp/blyp.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/blyp/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/blyp/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/hcth120/hcth120.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/hcth120/hcth120.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/hcth120/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/hcth120/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/lda/lda.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/lda/lda.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/lda/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/lda/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/olyp/olyp.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/olyp/olyp.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/olyp/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/olyp/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pade/pade.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pade/pade.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pade/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pade/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe/pbe.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe/pbe.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe0/pbe0.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe0/pbe0.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe0/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/XC_functional/pbe0/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/callgraph.py
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/callgraph.py
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/default/default.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/default/default.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/default/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/default/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/none/none.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/none/none.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/none/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/none/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/x/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/x/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/x/x.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/x/x.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xy/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xy/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xy/xy.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xy/xy.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xyz/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xyz/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xyz/xyz.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xyz/xyz.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xz/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xz/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xz/xz.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/xz/xz.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/y/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/y/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/y/y.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/y/y.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/yz/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/yz/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/yz/yz.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/yz/yz.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/z/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/z/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/z/z.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/configuration_periodic_dimensions/z/z.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/converged/Si_bulk8-nonbonded_nl_p0-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/converged/Si_bulk8-nonbonded_nl_p0-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/converged/converged.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/converged/converged.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/converged/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/converged/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/non_converged/non_converged.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/non_converged/non_converged.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/non_converged/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/convergence/non_converged/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_no_input/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_no_input/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/RESTART-rks-diag
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/RESTART-rks-diag
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/dft_plus_u/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p0-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p0-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p3.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p3.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/energy_force/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/invalid_file/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/invalid_file/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/invalid_run_type/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/invalid_run_type/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_keyword/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_keyword/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_keyword/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_keyword/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section_parameter/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section_parameter/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section_parameter/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_input_section_parameter/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_version/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_version/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_version/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/errors/unknown_version/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/force_file/single_point/Si_bulk8-forces-1_0.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/force_file/single_point/Si_bulk8-forces-1_0.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/force_file/single_point/single_point.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/force_file/single_point/single_point.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/force_file/single_point/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/force_file/single_point/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/bfgs/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/cg/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/cg/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/each/H2O-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/each/H2O-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/each/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/each/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/each/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/each/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/filename/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/filename/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/filename/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/filename/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/dcd/H2O-geometry-pos-1.dcd
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/dcd/H2O-geometry-pos-1.dcd
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/dcd/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/dcd/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/dcd/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/dcd/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/pdb/H2O-geometry-pos-1.pdb
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/pdb/H2O-geometry-pos-1.pdb
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/pdb/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/pdb/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/pdb/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/pdb/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/xyz/H2O-geometry-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/xyz/H2O-geometry-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/xyz/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/xyz/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/xyz/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/geometry_formats/xyz/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/lbfgs/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/geo_opt/lbfgs/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/comments/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/comments/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/comments/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/comments/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/include/global.inc
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/include/global.inc
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/include/main.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/include/main.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/include/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/include/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/tabseparator/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/tabseparator/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/tabseparator/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/tabseparator/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable/main.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable/main.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multifile/global.inc
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multifile/global.inc
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multifile/main.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multifile/main.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multifile/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multifile/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multiple/PROJECT-nonbonded_nl_p0-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multiple/PROJECT-nonbonded_nl_p0-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multiple/main.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multiple/main.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multiple/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_multiple/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_redifinition/main.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_redifinition/main.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_redifinition/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/input_preprocessing/variable_redifinition/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/kinds/Si_bulk8-nonbonded_nl_p0-1.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/kinds/Si_bulk8-nonbonded_nl_p0-1.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/kinds/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/kinds/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/kinds/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/kinds/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md-1.cell
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md-1.cell
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md-1.ener
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md-1.ener
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/H2O-md.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/npt/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-1.cell
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-1.cell
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-1.ener
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-1.ener
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-1.stress
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-1.stress
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-frc-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32-vel-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/H2O-32.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nve/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/H2O-md-1.ener
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/H2O-md-1.ener
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/H2O-md-pos-1.xyz
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/H2O-md-pos-1.xyz
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/H2O-md.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/H2O-md.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/md/nvt/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/profiling.py
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/profiling.py
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/run_tests.py
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/ad/ad.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/ad/ad.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/ad/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/ad/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/explicit_orbitals/explicit_orbitals.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/explicit_orbitals/explicit_orbitals.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/explicit_orbitals/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/explicit_orbitals/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_spz/mauri_spz.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_spz/mauri_spz.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_spz/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_spz/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_us/mauri_us.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_us/mauri_us.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_us/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/mauri_us/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/no/no.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/no/no.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/no/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/sic/no/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/analytical/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/analytical/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/analytical/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/analytical/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_analytical/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_analytical/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_analytical/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_analytical/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_numerical/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_numerical/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_numerical/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/diagonal_numerical/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/none/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/none/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/none/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/none/unittest.out
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/numerical/si_bulk8.inp
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/numerical/si_bulk8.inp
--- a/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/numerical/unittest.out
+++ b/parser/parser-cp2k/cp2kparser/regtest/cp2k_2.6.2/stress_tensor/numerical/unittest.out