From 3156aa6ff72547f43175b20b6fdb134502c55f19 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Wed, 18 Oct 2017 18:22:46 +0300
Subject: [PATCH] Restructured the folders and files to use a common project
 structure, updated readme.

---
 README.md                                     | 101 +++++-------------
 parser/parser-big-dft/bigdftparser/parser.py  |   7 +-
 .../bigdftparser/scalainterface.py            |   4 +-
 .../versions/bigdft18/mainparser.py           |   9 +-
 .../periodicity/free/forces_posinp.xyz        |   0
 .../periodicity/free/input_minimal.yaml       |   0
 .../bigdft_1.8/periodicity/free/output.out    |   0
 .../bigdft_1.8/periodicity/free/posinp.xyz    |   0
 .../bigdft_1.8/periodicity/free/time.yaml     |   0
 .../periodicity/periodic/forces_posinp.xyz    |   0
 .../periodicity/periodic/input_minimal.yaml   |   0
 .../periodicity/periodic/output.out           |   0
 .../periodicity/periodic/posinp.xyz           |   0
 .../bigdft_1.8/periodicity/periodic/time.yaml |   0
 .../periodicity/surface/forces_posinp.xyz     |   0
 .../periodicity/surface/input_minimal.yaml    |   0
 .../bigdft_1.8/periodicity/surface/output.out |   0
 .../bigdft_1.8/periodicity/surface/posinp.xyz |   0
 .../bigdft_1.8/periodicity/surface/time.yaml  |   0
 .../bigdft_1.8/single_point/forces_posinp.xyz |   0
 .../single_point/input_minimal.yaml           |   0
 .../bigdft_1.8/single_point/output.out        |   0
 .../bigdft_1.8/single_point/posinp.xyz        |   0
 .../bigdft_1.8/single_point/time.yaml         |   0
 .../xc_functionals/abinit_1/forces_posinp.xyz |   0
 .../xc_functionals/abinit_1/input.dft         |   0
 .../abinit_1/input_minimal.yaml               |   0
 .../xc_functionals/abinit_1/output.out        |   0
 .../xc_functionals/abinit_1/posinp.xyz        |   0
 .../xc_functionals/abinit_1/time.yaml         |   0
 .../abinit_100/forces_posinp.xyz              |   0
 .../xc_functionals/abinit_100/input.yaml      |   0
 .../abinit_100/input_minimal.yaml             |   0
 .../xc_functionals/abinit_100/output.out      |   0
 .../xc_functionals/abinit_100/posinp.xyz      |   0
 .../xc_functionals/abinit_100/psppar.N        |   0
 .../xc_functionals/abinit_100/time.yaml       |   0
 .../abinit_11/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_11/input.yaml       |   0
 .../abinit_11/input_minimal.yaml              |   0
 .../xc_functionals/abinit_11/output.out       |   0
 .../xc_functionals/abinit_11/posinp.xyz       |   0
 .../xc_functionals/abinit_11/psppar.N         |   0
 .../xc_functionals/abinit_11/time.yaml        |   0
 .../abinit_12/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_12/input.yaml       |   0
 .../abinit_12/input_minimal.yaml              |   0
 .../xc_functionals/abinit_12/output.out       |   0
 .../xc_functionals/abinit_12/posinp.xyz       |   0
 .../xc_functionals/abinit_12/psppar.N         |   0
 .../xc_functionals/abinit_12/time.yaml        |   0
 .../abinit_15/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_15/input.yaml       |   0
 .../abinit_15/input_minimal.yaml              |   0
 .../xc_functionals/abinit_15/output.out       |   0
 .../xc_functionals/abinit_15/posinp.xyz       |   0
 .../xc_functionals/abinit_15/psppar.N         |   0
 .../xc_functionals/abinit_15/time.yaml        |   0
 .../abinit_16/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_16/input.yaml       |   0
 .../abinit_16/input_minimal.yaml              |   0
 .../xc_functionals/abinit_16/output.out       |   0
 .../xc_functionals/abinit_16/posinp.xyz       |   0
 .../xc_functionals/abinit_16/psppar.N         |   0
 .../xc_functionals/abinit_16/time.yaml        |   0
 .../abinit_17/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_17/input.yaml       |   0
 .../abinit_17/input_minimal.yaml              |   0
 .../xc_functionals/abinit_17/output.out       |   0
 .../xc_functionals/abinit_17/posinp.xyz       |   0
 .../xc_functionals/abinit_17/psppar.N         |   0
 .../xc_functionals/abinit_17/time.yaml        |   0
 .../abinit_26/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_26/input.yaml       |   0
 .../abinit_26/input_minimal.yaml              |   0
 .../xc_functionals/abinit_26/output.out       |   0
 .../xc_functionals/abinit_26/posinp.xyz       |   0
 .../xc_functionals/abinit_26/psppar.N         |   0
 .../xc_functionals/abinit_26/time.yaml        |   0
 .../abinit_27/forces_posinp.xyz               |   0
 .../xc_functionals/abinit_27/input.yaml       |   0
 .../abinit_27/input_minimal.yaml              |   0
 .../xc_functionals/abinit_27/output.out       |   0
 .../xc_functionals/abinit_27/posinp.xyz       |   0
 .../xc_functionals/abinit_27/psppar.N         |   0
 .../xc_functionals/abinit_27/time.yaml        |   0
 .../bigdft_1.8/xc_functionals/input.dft       |   0
 .../libxc_001/forces_posinp.xyz               |   0
 .../xc_functionals/libxc_001/input.yaml       |   0
 .../libxc_001/input_minimal.yaml              |   0
 .../xc_functionals/libxc_001/output.out       |   0
 .../xc_functionals/libxc_001/posinp.xyz       |   0
 .../xc_functionals/libxc_001/psppar.N         |   0
 .../xc_functionals/libxc_001/time.yaml        |   0
 .../libxc_010/forces_posinp.xyz               |   0
 .../xc_functionals/libxc_010/input.yaml       |   0
 .../libxc_010/input_minimal.yaml              |   0
 .../xc_functionals/libxc_010/output.out       |   0
 .../xc_functionals/libxc_010/posinp.xyz       |   0
 .../xc_functionals/libxc_010/psppar.N         |   0
 .../xc_functionals/libxc_010/time.yaml        |   0
 .../libxc_101/forces_posinp.xyz               |   0
 .../xc_functionals/libxc_101/input.yaml       |   0
 .../libxc_101/input_minimal.yaml              |   0
 .../xc_functionals/libxc_101/output.out       |   0
 .../xc_functionals/libxc_101/posinp.xyz       |   0
 .../xc_functionals/libxc_101/psppar.N         |   0
 .../xc_functionals/libxc_101/time.yaml        |   0
 .../libxc_101130/forces_posinp.xyz            |   0
 .../xc_functionals/libxc_101130/input.yaml    |   0
 .../libxc_101130/input_minimal.yaml           |   0
 .../xc_functionals/libxc_101130/output.out    |   0
 .../xc_functionals/libxc_101130/posinp.xyz    |   0
 .../xc_functionals/libxc_101130/psppar.N      |   0
 .../xc_functionals/libxc_101130/time.yaml     |   0
 .../bigdft_1.8/yaml_test/data.yml             |   0
 .../bigdft_1.8/yaml_test/node_data.yml        |   0
 .../bigdft_1.8/yaml_test/node_reader.py       |   0
 .../bigdft_1.8/yaml_test/output.out           |   0
 .../bigdft_1.8/yaml_test/yaml_creator.py      |   0
 .../bigdft_1.8/yaml_test/yaml_reader.py       |   0
 .../run_tests.py => regtests/regtests.py      |  84 ++++++---------
 122 files changed, 69 insertions(+), 136 deletions(-)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/free/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/free/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/free/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/free/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/free/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/periodic/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/periodic/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/periodic/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/periodic/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/periodic/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/surface/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/surface/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/surface/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/surface/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/periodicity/surface/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/single_point/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/single_point/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/single_point/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/single_point/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/single_point/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_1/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_1/input.dft (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_1/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_1/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_1/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_1/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_100/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_11/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_12/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_15/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_16/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_17/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_26/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/abinit_27/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/input.dft (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_001/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_010/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/forces_posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/input.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/input_minimal.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/posinp.xyz (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/psppar.N (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/xc_functionals/libxc_101130/time.yaml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/yaml_test/data.yml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/yaml_test/node_data.yml (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/yaml_test/node_reader.py (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/yaml_test/output.out (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/yaml_test/yaml_creator.py (100%)
 rename {parser/parser-big-dft/bigdftparser/regtest => regtests}/bigdft_1.8/yaml_test/yaml_reader.py (100%)
 rename parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py => regtests/regtests.py (74%)

diff --git a/README.md b/README.md
index 4ef4659..0fff593 100644
--- a/README.md
+++ b/README.md
@@ -1,95 +1,50 @@
-This is the main repository of the [NOMAD](http://nomad-lab.eu) parser for
+This is the main repository of the [NOMAD](https://www.nomad-coe.eu/) parser for
 [BigDFT](http://bigdft.org/).
 
-# Standalone Installation
-The parser is designed to be usable as a separate python package. Here is an
-example of the call syntax:
-
+# Example
 ```python
-    from bigdftparser import bigdftparser
+    from bigdftparser import BigDFTParser
     import matplotlib.pyplot as mpl
 
-    # 0. Initialize a parser by giving a path to the BigDFT output file and a list of
-    # default units
-    path = "path/to/main.file"
+    # 1. Initialize a parser with a set of default units.
     default_units = ["eV"]
-    parser = bigdftparser(path, default_units=default_units)
+    parser = BigDFTParser(default_units=default_units)
 
-    # 1. Parse
-    results = parser.parse()
+    # 2. Parse a file
+    path = "path/to/main.file"
+    results = parser.parse(path)
 
-    # 2. Query the results with using the id's created specifically for NOMAD.
+    # 3. Query the results with using the id's created specifically for NOMAD.
     scf_energies = results["energy_total_scf_iteration"]
     mpl.plot(scf_energies)
     mpl.show()
 ```
 
-To install this standalone version, you need to first clone the
-*git@gitlab.mpcdf.mpg.de:nomad-lab/python-common.git* repository and the
-*git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info.git* repository into the
-same folder. Then install the *python-common* package according to the
-instructions found in the README. After that, you can install this package by
-running either of the following two commands depending on your python version:
+# Installation
+The code is python 2 and python 3 compatible. First download and install
+the nomadcore package:
 
 ```sh
-python setup.py develop --user  # for python2
-python3 setup.py develop --user # for python3
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/python-common.git
+cd python-common
+pip install -r requirements.txt
+pip install -e .
 ```
 
-# Scala access
-The scala layer in the Nomad infrastructure can access the parser functionality
-through the scalainterface.py file, by calling the following command:
+Then download the metainfo definitions to the same folder where the
+'python-common' repository was cloned:
 
-```python
-    python scalainterface.py path/to/main/file
+```sh
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info.git
 ```
 
-This scala interface is in it's own file to separate it from the rest of the
-code.
-
-# Support of different versions
-The parser is designed to support multiple versions of BigDFT with a
-[DRY](https://en.wikipedia.org/wiki/Don%27t_repeat_yourself) approach: The
-initial parser class is based on BigDFT 1.8.0, and other versions will be
-subclassed from it. By sublassing, all the previous functionality will be
-preserved, new functionality can be easily created, and old functionality
-overridden only where necesssary.
+Finally download and install the parser:
 
-# Developer Info
-This section describes some of the guidelines that are used in the development
-of this parser.
-
-## Documentation
-This parser tries to follow the [google style
-guide](https://google.github.io/styleguide/pyguide.html?showone=Comments#Comments)
-for documenting python code. Documenting makes it much easier to follow the
-logic behind your parser.
-
-## Testing
-The parsers can become quite complicated and maintaining them without
-systematic testing is impossible. There are general tests that are
-performed automatically in the scala layer for all parsers. This is essential,
-but can only test that the data is outputted in the correct format and
-according to some general rules. These tests cannot verify that the contents
-are correct.
-
-In order to truly test the parser output, regression testing is needed. The
-tests for this parser are located in the **regtest** folder. Tests provide one
-way to test each parseable quantity and python has a very good [library for
-unit testing](https://docs.python.org/2/library/unittest.html). When the parser
-supports a new quantity it is quite fast to create unit tests for it. These
-tests will validate the parsing, and also easily detect bugs that may rise when
-the code is modified in the future.
-
-## Profiling
-The parsers have to be reasonably fast. For some codes there is already
-significant amount of data in the NoMaD repository and the time taken to parse
-it will depend on the performance of the parser. Also each time the parser
-evolves after system deployment, the existing data may have to be reparsed at
-least partially.
+```sh
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-big-dft.git
+cd parser-big-dft
+pip install -e .
+```
 
-By profiling what functions take the most computational time and memory during
-parsing you can identify the bottlenecks in the parser. There are already
-existing profiling tools such as
-[cProfile](https://docs.python.org/2/library/profile.html#module-cProfile)
-which you can plug into your scripts very easily.
+# Notes
+The parser is based on BigDFT 1.8.
diff --git a/parser/parser-big-dft/bigdftparser/parser.py b/parser/parser-big-dft/bigdftparser/parser.py
index 5efab8b..46703e7 100644
--- a/parser/parser-big-dft/bigdftparser/parser.py
+++ b/parser/parser-big-dft/bigdftparser/parser.py
@@ -6,7 +6,6 @@ from nomadcore.baseclasses import ParserInterface
 logger = logging.getLogger("nomad")
 
 
-#===============================================================================
 class BigDFTParser(ParserInterface):
     """This class handles the initial setup before any parsing can happen. It
     determines which version of BigDFT was used to generate the output and then
@@ -15,8 +14,8 @@ class BigDFTParser(ParserInterface):
     After the implementation has been setup, you can parse the files with
     parse().
     """
-    def __init__(self, main_file, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, log_level=logging.ERROR, store=True):
-        super(BigDFTParser, self).__init__(main_file, metainfo_to_keep, backend, default_units, metainfo_units, debug, log_level, store)
+    def __init__(self, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, log_level=logging.ERROR, store=True):
+        super(BigDFTParser, self).__init__(metainfo_to_keep, backend, default_units, metainfo_units, debug, log_level, store)
 
     def setup_version(self):
         """Setups the version by looking at the output file and the version
@@ -78,4 +77,4 @@ class BigDFTParser(ParserInterface):
         except AttributeError:
             logger.exception("A parser class '{}' could not be found in the module '[]'.".format(class_name, parser_module))
             raise
-        self.main_parser = parser_class(self.parser_context.main_file, self.parser_context)
+        self.main_parser = parser_class(self.parser_context)
diff --git a/parser/parser-big-dft/bigdftparser/scalainterface.py b/parser/parser-big-dft/bigdftparser/scalainterface.py
index c602f23..bd2edf2 100644
--- a/parser/parser-big-dft/bigdftparser/scalainterface.py
+++ b/parser/parser-big-dft/bigdftparser/scalainterface.py
@@ -13,5 +13,5 @@ if __name__ == "__main__":
 
     # Initialise the parser with the main filename and a JSON backend
     main_file = sys.argv[1]
-    parser = BigDFTParser(main_file, backend=JsonParseEventsWriterBackend)
-    parser.parse()
+    parser = BigDFTParser(backend=JsonParseEventsWriterBackend)
+    parser.parse(main_file)
diff --git a/parser/parser-big-dft/bigdftparser/versions/bigdft18/mainparser.py b/parser/parser-big-dft/bigdftparser/versions/bigdft18/mainparser.py
index 78d7d10..e0f8f9d 100644
--- a/parser/parser-big-dft/bigdftparser/versions/bigdft18/mainparser.py
+++ b/parser/parser-big-dft/bigdftparser/versions/bigdft18/mainparser.py
@@ -7,15 +7,14 @@ from bigdftparser.generic.libxc_codes import LIB_XC_MAPPING
 LOGGER = logging.getLogger("nomad")
 
 
-#===============================================================================
 class BigDFTMainParser(AbstractBaseParser):
     """The main parser class that is called for all run types. Parses the NWChem
     output file.
     """
-    def __init__(self, file_path, parser_context):
+    def __init__(self, parser_context):
         """
         """
-        super(BigDFTMainParser, self).__init__(file_path, parser_context)
+        super(BigDFTMainParser, self).__init__(parser_context)
 
         # Map keys in the output to funtions that handle the values
         self.key_to_funct_map = {
@@ -30,7 +29,7 @@ class BigDFTMainParser(AbstractBaseParser):
             "Energy (Hartree)": lambda x: self.backend.addRealValue("energy_total", float(x), unit="hartree"),
         }
 
-    def parse(self):
+    def parse(self, filepath):
         """The output file of a BigDFT run is a YAML document. Here we directly
         parse this document with an existing YAML library, and push its
         contents into the backend. This function will read the document in
@@ -39,7 +38,7 @@ class BigDFTMainParser(AbstractBaseParser):
         """
         self.prepare()
         self.print_json_header()
-        with open(self.file_path, "r") as fin:
+        with open(filepath, "r") as fin:
             try:
                 # Open default sections and output default information
                 section_run_id = self.backend.openSection("section_run")
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/forces_posinp.xyz b/regtests/bigdft_1.8/periodicity/free/forces_posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/forces_posinp.xyz
rename to regtests/bigdft_1.8/periodicity/free/forces_posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/input_minimal.yaml b/regtests/bigdft_1.8/periodicity/free/input_minimal.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/input_minimal.yaml
rename to regtests/bigdft_1.8/periodicity/free/input_minimal.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/output.out b/regtests/bigdft_1.8/periodicity/free/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/output.out
rename to regtests/bigdft_1.8/periodicity/free/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/posinp.xyz b/regtests/bigdft_1.8/periodicity/free/posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/posinp.xyz
rename to regtests/bigdft_1.8/periodicity/free/posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/time.yaml b/regtests/bigdft_1.8/periodicity/free/time.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/time.yaml
rename to regtests/bigdft_1.8/periodicity/free/time.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/forces_posinp.xyz b/regtests/bigdft_1.8/periodicity/periodic/forces_posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/forces_posinp.xyz
rename to regtests/bigdft_1.8/periodicity/periodic/forces_posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/input_minimal.yaml b/regtests/bigdft_1.8/periodicity/periodic/input_minimal.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/input_minimal.yaml
rename to regtests/bigdft_1.8/periodicity/periodic/input_minimal.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/output.out b/regtests/bigdft_1.8/periodicity/periodic/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/output.out
rename to regtests/bigdft_1.8/periodicity/periodic/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/posinp.xyz b/regtests/bigdft_1.8/periodicity/periodic/posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/posinp.xyz
rename to regtests/bigdft_1.8/periodicity/periodic/posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/time.yaml b/regtests/bigdft_1.8/periodicity/periodic/time.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/time.yaml
rename to regtests/bigdft_1.8/periodicity/periodic/time.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/forces_posinp.xyz b/regtests/bigdft_1.8/periodicity/surface/forces_posinp.xyz
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rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/forces_posinp.xyz
rename to regtests/bigdft_1.8/periodicity/surface/forces_posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/input_minimal.yaml b/regtests/bigdft_1.8/periodicity/surface/input_minimal.yaml
similarity index 100%
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diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/single_point/forces_posinp.xyz b/regtests/bigdft_1.8/single_point/forces_posinp.xyz
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diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/abinit_1/forces_posinp.xyz b/regtests/bigdft_1.8/xc_functionals/abinit_1/forces_posinp.xyz
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diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/abinit_1/input.dft b/regtests/bigdft_1.8/xc_functionals/abinit_1/input.dft
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diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/abinit_100/psppar.N b/regtests/bigdft_1.8/xc_functionals/abinit_100/psppar.N
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diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/abinit_100/time.yaml b/regtests/bigdft_1.8/xc_functionals/abinit_100/time.yaml
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rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/input.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_001/input.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/input_minimal.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_001/input_minimal.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/input_minimal.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_001/input_minimal.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/output.out b/regtests/bigdft_1.8/xc_functionals/libxc_001/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/output.out
rename to regtests/bigdft_1.8/xc_functionals/libxc_001/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_001/posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_001/posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/psppar.N b/regtests/bigdft_1.8/xc_functionals/libxc_001/psppar.N
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/psppar.N
rename to regtests/bigdft_1.8/xc_functionals/libxc_001/psppar.N
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/time.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_001/time.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_001/time.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_001/time.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/forces_posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_010/forces_posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/forces_posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/forces_posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/input.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_010/input.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/input.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/input.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/input_minimal.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_010/input_minimal.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/input_minimal.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/input_minimal.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/output.out b/regtests/bigdft_1.8/xc_functionals/libxc_010/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/output.out
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_010/posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/psppar.N b/regtests/bigdft_1.8/xc_functionals/libxc_010/psppar.N
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/psppar.N
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/psppar.N
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/time.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_010/time.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_010/time.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_010/time.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/forces_posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_101/forces_posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/forces_posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/forces_posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/input.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_101/input.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/input.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/input.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/input_minimal.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_101/input_minimal.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/input_minimal.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/input_minimal.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/output.out b/regtests/bigdft_1.8/xc_functionals/libxc_101/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/output.out
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_101/posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/psppar.N b/regtests/bigdft_1.8/xc_functionals/libxc_101/psppar.N
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/psppar.N
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/psppar.N
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/time.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_101/time.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101/time.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_101/time.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/forces_posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_101130/forces_posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/forces_posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/forces_posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/input.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_101130/input.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/input.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/input.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/input_minimal.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_101130/input_minimal.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/input_minimal.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/input_minimal.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/output.out b/regtests/bigdft_1.8/xc_functionals/libxc_101130/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/output.out
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/posinp.xyz b/regtests/bigdft_1.8/xc_functionals/libxc_101130/posinp.xyz
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/posinp.xyz
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/posinp.xyz
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/psppar.N b/regtests/bigdft_1.8/xc_functionals/libxc_101130/psppar.N
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/psppar.N
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/psppar.N
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/time.yaml b/regtests/bigdft_1.8/xc_functionals/libxc_101130/time.yaml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/xc_functionals/libxc_101130/time.yaml
rename to regtests/bigdft_1.8/xc_functionals/libxc_101130/time.yaml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/data.yml b/regtests/bigdft_1.8/yaml_test/data.yml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/data.yml
rename to regtests/bigdft_1.8/yaml_test/data.yml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/node_data.yml b/regtests/bigdft_1.8/yaml_test/node_data.yml
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/node_data.yml
rename to regtests/bigdft_1.8/yaml_test/node_data.yml
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/node_reader.py b/regtests/bigdft_1.8/yaml_test/node_reader.py
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/node_reader.py
rename to regtests/bigdft_1.8/yaml_test/node_reader.py
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/output.out b/regtests/bigdft_1.8/yaml_test/output.out
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/output.out
rename to regtests/bigdft_1.8/yaml_test/output.out
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/yaml_creator.py b/regtests/bigdft_1.8/yaml_test/yaml_creator.py
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/yaml_creator.py
rename to regtests/bigdft_1.8/yaml_test/yaml_creator.py
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/yaml_reader.py b/regtests/bigdft_1.8/yaml_test/yaml_reader.py
similarity index 100%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/yaml_test/yaml_reader.py
rename to regtests/bigdft_1.8/yaml_test/yaml_reader.py
diff --git a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py b/regtests/regtests.py
similarity index 74%
rename from parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py
rename to regtests/regtests.py
index 75f1d7e..294f523 100644
--- a/parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py
+++ b/regtests/regtests.py
@@ -1,15 +1,3 @@
-"""
-This is a module for unit testing the BigDFT parser. The unit tests are run with
-a custom backend that outputs the results directly into native python object for
-easier and faster analysis.
-
-Each property that has an enumerable list of different possible options is
-assigned a new test class, that should ideally test through all the options.
-
-The properties that can have non-enumerable values will be tested only for one
-specific case inside a test class that is designed for a certain type of run
-(MD, optimization, QM/MM, etc.)
-"""
 import os
 import unittest
 import logging
@@ -18,41 +6,32 @@ from bigdftparser import BigDFTParser
 from nomadcore.unit_conversion.unit_conversion import convert_unit
 
 
-#===============================================================================
-def get_results(folder, metainfo_to_keep=None):
-    """Get the given result from the calculation in the given folder by using
-    the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
-    giving the metainfo_to_keep argument.
+def get_result(folder, metaname=None):
+    """Get the results from the calculation in the given folder. By default goes through different
 
     Args:
         folder: The folder relative to the directory of this script where the
             parsed calculation resides.
-        metaname: The quantity to extract.
+        metaname(str): Optional quantity to return. If not specified, returns
+            the full dictionary of results.
     """
     dirname = os.path.dirname(__file__)
-    filename = os.path.join(dirname, folder, "output.out")
-    parser = BigDFTParser(filename, None, debug=True, log_level=logging.WARNING)
-    results = parser.parse()
-    return results
+    filename = os.path.join("bigdft_{}".format(VERSION), dirname, folder, "output.out")
+    parser = BigDFTParser(None, debug=True, log_level=logging.CRITICAL)
+    results = parser.parse(filename)
 
-
-#===============================================================================
-def get_result(folder, metaname, optimize=True):
-    if optimize:
-        results = get_results(folder, None)
+    if metaname is None:
+        return results
     else:
-        results = get_results(folder)
-    result = results[metaname]
-    return result
+        return results[metaname]
 
 
-#===============================================================================
 class TestSinglePoint(unittest.TestCase):
     """Tests that the parser can handle single point calculations.
     """
     @classmethod
     def setUpClass(cls):
-        cls.results = get_results("single_point", "section_run")
+        cls.results = get_result("single_point")
         # cls.results.print_summary()
 
     def test_program_name(self):
@@ -177,42 +156,40 @@ class TestSinglePoint(unittest.TestCase):
         # self.assertEqual(kind["method_atom_kind_label"][0], "H")
 
 
-#===============================================================================
 class TestPeriodicity(unittest.TestCase):
     """Tests that the parser can handle different boundary conditions.
     """
     def test_periodic(self):
-        results = get_results("periodicity/periodic")
+        results = get_result("periodicity/periodic")
         result = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(result, np.array([True, True, True])))
 
     def test_surface(self):
-        results = get_results("periodicity/surface")
+        results = get_result("periodicity/surface")
         result = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(result, np.array([True, False, True])))
 
     def test_free(self):
-        results = get_results("periodicity/free")
+        results = get_result("periodicity/free")
         result = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(result, np.array([False, False, False])))
 
 
-#===============================================================================
 class TestXCFunctionals(unittest.TestCase):
     """Tests that the parser can handle different XC functional codes.
     """
     def test_abinit_1(self):
-        results = get_results("xc_functionals/abinit_1")
+        results = get_result("xc_functionals/abinit_1")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*LDA_XC_TETER93")
 
     def test_abinit_11(self):
-        results = get_results("xc_functionals/abinit_11")
+        results = get_result("xc_functionals/abinit_11")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*GGA_C_PBE_1.0*GGA_X_PBE")
 
     def test_abinit_12(self):
-        results = get_results("xc_functionals/abinit_12")
+        results = get_result("xc_functionals/abinit_12")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*GGA_X_PBE")
 
@@ -247,37 +224,40 @@ class TestXCFunctionals(unittest.TestCase):
         # self.assertEqual(result, "1.0*GGA_XC_HCTH_407")
 
     def test_abinit_100(self):
-        results = get_results("xc_functionals/abinit_100")
+        results = get_result("xc_functionals/abinit_100")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*HF_X")
 
     def test_libxc_001(self):
-        results = get_results("xc_functionals/libxc_001")
+        results = get_result("xc_functionals/libxc_001")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*LDA_X")
 
     def test_libxc_010(self):
-        results = get_results("xc_functionals/libxc_010")
+        results = get_result("xc_functionals/libxc_010")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*LDA_C_PZ_MOD")
 
     def test_libxc_101(self):
-        results = get_results("xc_functionals/libxc_101")
+        results = get_result("xc_functionals/libxc_101")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*GGA_X_PBE")
 
     def test_libxc_101130(self):
-        results = get_results("xc_functionals/libxc_101130")
+        results = get_result("xc_functionals/libxc_101130")
         result = results["XC_functional"]
         self.assertEqual(result, "1.0*GGA_C_PBE_1.0*GGA_X_PBE")
 
 
-#===============================================================================
 if __name__ == '__main__':
-    suites = []
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctionals))
 
-    alltests = unittest.TestSuite(suites)
-    unittest.TextTestRunner(verbosity=0).run(alltests)
+    VERSIONS = ["1.8"]
+
+    for VERSION in VERSIONS:
+        suites = []
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctionals))
+
+        alltests = unittest.TestSuite(suites)
+        unittest.TextTestRunner(verbosity=0).run(alltests)
-- 
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