Add test for extract function

tests/data/cp.in

@@ -0,0 +1,49 @@
+ &control
+    title = ' Water Molecule ',
+    calculation = 'cp',
+    restart_mode = 'from_scratch',
+    ndr = 51,
+    ndw = 51,
+    nstep  = 100,
+    iprint = 100,
+    isave  = 100,
+    tstress = .TRUE.,
+    tprnfor = .TRUE.,
+    dt    = 5.0d0,
+    etot_conv_thr = 1.d-9,
+    ekin_conv_thr = 1.d-4,
+    prefix = 'h2o'
+    verbosity = 'medium'
+ /
+ &system
+    ibrav = 14,
+    celldm(1) = 12.0,
+    celldm(2) = 1.0,
+    celldm(3) = 1.0,
+    celldm(4) = 0.0,
+    celldm(5) = 0.0,
+    celldm(6) = 0.0,
+    nat  = 3,
+    ntyp = 2,
+    nbnd = 4,
+    ecutwfc = 80.0,
+ /
+ &electrons
+    emass = 400.d0,
+    emass_cutoff = 2.5d0,
+    orthogonalization = 'ortho',
+    electron_dynamics = 'damp',
+    electron_damping = 0.2
+ /
+ &ions
+    ion_dynamics = 'none',
+    ion_radius(1) = 0.8d0,
+    ion_radius(2) = 0.8d0,
+ /
+ATOMIC_SPECIES
+ O 16.0d0 O.blyp-mt.UPF
+ H 1.00d0 H.blyp-vbc.UPF
+ATOMIC_POSITIONS (bohr)
+   O     0.0099    0.0099    0.0000  0 0 0
+   H     1.8325   -0.2243   -0.0001  1 1 1
+   H    -0.2243    1.8325    0.0002  1 1 1

tests/data/extractor_ref/cp.json

@@ -0,0 +1,20 @@
+{
+  "structure": {
+    "positions": [
+      [0.005238854365041, 0.005238854365041, 0.0],
+      [0.9697172347411749, -0.11869444788673698, -5.2917720858999996e-5],
+      [-0.11869444788673698, 0.9697172347411749, 0.00010583544171799999]
+    ],
+    "species": {
+      "names": ["O", "H"],
+      "masses": [16.0, 1.0],
+      "pseudo_file_names": ["O.blyp-mt.UPF", "H.blyp-vbc.UPF"]
+    },
+    "cell": [
+      [6.350126503079999, 0.0, 0.0],
+      [0.0, 6.350126503079999, 0.0],
+      [0.0, 0.0, 6.350126503079999]
+    ],
+    "atom_names": ["O", "H", "H"]
+  }
+}

tests/data/extractor_ref/pw.json

@@ -0,0 +1,21 @@
+{
+  "structure": {
+    "positions": [
+      [0.005238854365041, 0.005238854365041, 0.0],
+      [0.9697172347411749, -0.11869444788673698, -5.2917720858999996e-5],
+      [-0.11869444788673698, 0.9697172347411749, 0.00010583544171799999]
+    ],
+    "species": {
+      "names": ["O", "H"],
+      "masses": [16.0, 1.0],
+      "pseudo_file_names": ["O.blyp-mt.UPF", "H.blyp-vbc.UPF"]
+    },
+    "cell": [
+      [6.350126503079999, 0.0, 0.0],
+      [0.0, 6.350126503079999, 0.0],
+      [0.0, 0.0, 6.350126503079999]
+    ],
+    "atom_names": ["O", "H", "H"]
+  },
+  "k-points": { "type": "gamma" }
+}

tests/data/pw.in

@@ -0,0 +1,27 @@
+ &control
+    calculation = 'relax',
+ /
+ &system
+    ibrav = 1,
+    celldm(1) = 12.0,
+    nat  = 3,
+    ntyp = 2,
+    nbnd = 4,
+    ecutwfc = 80,
+    ecutfock=160,
+    input_dft = 'X3LYP'
+    exxdiv_treatment = 'gygi-baldereschi'
+    x_gamma_extrapolation = .TRUE.
+ /
+ &electrons
+ /
+ &ions
+ /
+ATOMIC_SPECIES
+ O 16.0d0 O.blyp-mt.UPF
+ H 1.00d0 H.blyp-vbc.UPF
+ATOMIC_POSITIONS (bohr)
+   O     0.0099    0.0099    0.0000
+   H     1.8325   -0.2243   -0.0001
+   H    -0.2243    1.8325    0.0002
+K_POINTS gamma

tests/test_extractor.py

@@ -0,0 +1,16 @@
+# -*- coding: utf-8 -*-
+import json
+from pathlib import Path
+
+import pytest
+
+from qe_tools.extractors import extract
+
+
+@pytest.mark.parametrize('parser', ['pw', 'cp'])
+def test_input_dict_extraction(parser: str):
+    datadir = Path(__file__).resolve().parent / 'data'
+    filepath = datadir / f'{parser}.in'
+    refpath = datadir / 'extractor_ref' / f'{parser}.json'
+    with open(refpath, encoding='utf-8') as reference:
+        assert extract(filepath.as_posix(), parser) == json.load(reference)