fixing failed parsed file

src/test/scala/eu/nomad_lab/parsers/CastepParserSpec.scala

@@ -208,3 +208,14 @@ object CastepParserSpec19 extends Specification {
   }
 }
 
+object CastepParserSpec20 extends Specification {
+  "CastepParserTest" >> {
+    "test with json-events" >> {
+      ParserRun.parse(CastepParser, "parsers/castep/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep", "json-events") must_== ParseResult.ParseSuccess
+    }
+    "test with json" >> {
+      ParserRun.parse(CastepParser, "parsers/castep/test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.castep", "json") must_== ParseResult.ParseSuccess
+    }
+  }
+}
+

test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.bands

+Number of k-points     8
+Number of spin components 1
+Number of electrons  140.0    
+Number of eigenvalues     85
+Fermi energy (in atomic units)    -0.192011
+Unit cell vectors
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+    0.000000    8.057792    0.000000
+    0.000000    0.000000  153.924013
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test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.cell

+%BLOCK LATTICE_CART
+       3.692732268878852      -2.131999969482418       0.000000000000000
+       0.000000000000000       4.263999938964840       0.000000000000000
+       0.000000000000000       0.000000000000000      81.453079223632798
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+ Sb   0.3333333333333329  -0.3333333333333329   0.3998359963297850
+ Sb   0.3333333333333329  -0.3333333333333329   0.7737310035154219
+ Sb  -0.3333333333333330   0.3333333333333330  -0.3998359963297851
+ Sb  -0.3333333333333330   0.3333333333333330  -0.7737310035154219
+ Sb  -0.3333333333333330  -1.6666666666666701   0.5244800001382829
+ Sb  -1.6666666666666698  -0.3333333333333328  -0.5244800001382829
+ Sb   0.0000000000000000  -1.0000000000000000   0.2752299904823299
+ Sb   0.0000000000000000  -1.0000000000000000   0.6491244956850998
+ Sb  -1.0000000000000000   0.0000000000000001  -0.2752299904823300
+ Sb  -1.0000000000000000   0.0000000000000001  -0.6491244956851000
+ Te   0.3333333333333329  -0.3333333333333329   0.5450714975595479
+ Te   0.3333333333333329  -0.3333333333333329   0.2507494967430829
+ Te   0.3333333333333329  -0.3333333333333329   0.6246445029973980
+ Te  -0.3333333333333330   0.3333333333333330  -0.5450714975595479
+ Te  -0.3333333333333330   0.3333333333333330  -0.2507494967430830
+ Te  -0.3333333333333330   0.3333333333333330  -0.6246445029973979
+ Te  -0.3333333333333330  -1.6666666666666701   0.2958209998905659
+ Te  -0.3333333333333330  -1.6666666666666701   0.6697160042822370
+ Te  -1.6666666666666698  -0.3333333333333328  -0.2958209998905660
+ Te  -1.6666666666666698  -0.3333333333333328  -0.6697160042822369
+ Te   0.0000000000000000  -1.0000000000000000   0.4204269945621489
+ Te   0.0000000000000000  -1.0000000000000000   0.7943220138549808
+ Te  -1.0000000000000000   0.0000000000000001  -0.4204269945621489
+ Te  -1.0000000000000000   0.0000000000000001  -0.7943220138549809
+ Te   0.0000000000000000  -1.0000000000000000   0.4999999999999999
+%ENDBLOCK POSITIONS_FRAC
+
+%BLOCK KPOINTS_LIST
+   0.4285714285714286   0.4285714285714286   0.0000000000000000       0.122448979591837
+   0.4285714285714286   0.2857142857142858   0.0000000000000000       0.122448979591837
+   0.4285714285714286   0.0000000000000000   0.0000000000000000       0.122448979591837
+   0.4285714285714286  -0.1428571428571429   0.0000000000000000       0.244897959183673
+   0.2857142857142858   0.0000000000000000   0.0000000000000000       0.122448979591837
+   0.2857142857142858  -0.1428571428571429   0.0000000000000000       0.122448979591837
+   0.1428571428571429   0.0000000000000000   0.0000000000000000       0.122448979591837
+   0.0000000000000000   0.0000000000000000   0.0000000000000000       0.020408163265306
+%ENDBLOCK KPOINTS_LIST
+
+%BLOCK SYMMETRY_OPS
+       1.000000000000000       0.000000000000000       0.000000000000000
+       0.000000000000000       1.000000000000000       0.000000000000000
+       0.000000000000000       0.000000000000000       1.000000000000000
+       0.000000000000000       0.000000000000000       0.000000000000000
+      -0.500000000000000       0.866025403784438       0.000000000000000
+      -0.866025403784440      -0.500000000000001       0.000000000000000
+       0.000000000000000       0.000000000000000       1.000000000000000
+       0.000000000000000       0.000000000000000       0.000000000000000
+      -0.500000000000000      -0.866025403784438       0.000000000000000
+       0.866025403784440      -0.499999999999999       0.000000000000000
+       0.000000000000000       0.000000000000000       1.000000000000000
+       0.000000000000000       0.000000000000000       0.000000000000000
+       0.500000000000000       0.866025403784438       0.000000000000000
+       0.866025403784440      -0.499999999999999       0.000000000000000
+       0.000000000000000       0.000000000000000      -1.000000000000000
+       0.000000000000000       0.000000000000000       0.000000000000000
+       0.500000000000000      -0.866025403784437       0.000000000000000
+      -0.866025403784440      -0.500000000000001       0.000000000000000
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+       0.500000000000000       0.866025403784438       0.000000000000000
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+       0.000000000000000       0.000000000000000       0.000000000000000
+%ENDBLOCK SYMMETRY_OPS
+
+FIX_COM : false
+%BLOCK IONIC_CONSTRAINTS
+%ENDBLOCK IONIC_CONSTRAINTS
+
+%BLOCK SPECIES_MASS
+      Sb    121.7500000000
+      Te    127.5999984741
+%ENDBLOCK SPECIES_MASS
+
+%BLOCK SPECIES_POT
+      Sb  Sb_00PBE.usp
+      Te  Te_00PBE.usp
+%ENDBLOCK SPECIES_POT
+
+%BLOCK SPECIES_LCAO_STATES
+      Sb         3
+      Te         3
+%ENDBLOCK SPECIES_LCAO_STATES
+

test/examples/5Sb2Te3only426Sym/5Sb2Te3only426Sym.param

+comment : CASTEP calculation from Materials Studio
+task : SinglePoint
+xc_functional : PBE
+spin_polarized : false
+opt_strategy : Default
+page_wvfns :        0
+cut_off_energy :      230.000000000000000
+grid_scale :        2.000000000000000
+fine_grid_scale :        3.000000000000000
+finite_basis_corr :        0
+elec_energy_tol :   5.000000000000000e-007
+max_scf_cycles :      999
+fix_occupancy : false
+metals_method : dm
+mixing_scheme : Pulay
+mix_charge_amp :        0.500000000000000
+mix_charge_gmax :        1.500000000000000
+mix_history_length :       20
+nextra_bands :       15
+smearing_width :        0.100000000000000
+calculate_ELF : false
+calculate_stress : false
+popn_calculate : true
+calculate_hirshfeld : true
+calculate_densdiff : false
+popn_bond_cutoff :        3.000000000000000
+pdos_calculate_weights : false
+num_dump_cycles : 0