changed the input file to diamond.xml, so that python="none" installations

will pass this test.

test_problems/diamondSurf/diamond.cti

@@ -1,109 +0,0 @@
-
-# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on
-# the reconstructed diamond (100) surface, 'J. Phys. Chem. vo. 97,
-# 23-28 (1993). reactions a - t are taken directly from Table II,
-# with thermochemistry from Table IV. Reaction u is added here.
-
-
-units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol')
-
-#------------- the gas -------------------------------------
-
-ideal_gas(name = 'gas',
-          elements = 'H C',
-          species = 'gri30: H H2 CH3 CH4',
-          initial_state = state(temperature = 1200.0,
-                                pressure = 20.0*OneAtm/760.0,
-                    mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01'))
-
-
-#------------- bulk diamond -------------------------------------
-
-stoichiometric_solid(name = 'diamond',
-                     elements = 'H C',
-                     density = (3.52, 'g/cm3'),
-                     species = 'C(d)')
-
-species(name = 'C(d)',
-        atoms = 'C:1')   #no thermo needed (rxn is ireversible) 
-
-
-#------------- the diamond surface -------------------------------------
-
-ideal_interface(name = 'diamond_100',
-	        elements = ' H C ',
-	        species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B',
-                reactions = 'all',
-                phases = 'gas diamond',
-                site_density = (3.0E-9, 'mol/cm2'),
-                initial_state = state(temperature= 1200.0,
-                                      coverages = 'c6H*:0.1, c6HH:0.9'))
-
-
-species(name = 'c6H*',
-        atoms = 'H:1',
-        thermo = const_cp(h0 = (51.7, 'kcal/mol'),
-                          s0 = (19.5, 'cal/mol/K') ) )
-
-species(name = 'c6*H',
-        atoms = 'H:1',
-        thermo = const_cp(h0 = (46.1, 'kcal/mol'),
-                          s0 = (19.9, 'cal/mol/K') ) )
-
-species(name = 'c6HH',
-        atoms = 'H:2',
-        thermo = const_cp(h0 = (11.4, 'kcal/mol'),
-                          s0 = (21.0, 'cal/mol/K') ) )
-
-species(name = 'c6HM',
-        atoms = 'C:1 H:4',
-        thermo = const_cp(h0 = (26.9, 'kcal/mol'),
-                          s0 = (40.3, 'cal/mol/K') ) )
-
-species(name = 'c6HM*',
-        atoms = 'C:1 H:3',
-        thermo = const_cp(h0 = (65.8, 'kcal/mol'),
-                          s0 = (40.1, 'cal/mol/K') ) )
-
-species(name = 'c6*M',
-        atoms = 'C:1 H:3',
-        thermo = const_cp(h0 = (53.3, 'kcal/mol'),
-                          s0 = (38.9, 'cal/mol/K') ) )
-
-species(name = 'c6**',
-        atoms = 'C:0',
-        thermo = const_cp(h0 = (90.0, 'kcal/mol'),
-                          s0 = (18.4, 'cal/mol/K') ) )
-
-species(name = 'c6B',
-        atoms = 'H:2 C:1',
-        thermo = const_cp(h0 = (40.9, 'kcal/mol'),
-                          s0 = (26.9, 'cal/mol/K') ) )
-
-
-
-surface_reaction( 'c6HH + H   <=> c6H* + H2',       [1.3E14, 0.0, 7.3]) #a
-surface_reaction( 'c6H* + H   <=> c6HH',            [1.0E13, 0.0, 0.0]) #b
-surface_reaction( 'c6H* + CH3 <=> c6HM',            [5.0E12, 0.0, 0.0]) #c
-surface_reaction( 'c6HM + H   <=> c6*M + H2',       [1.3E14, 0.0, 7.3]) #d
-surface_reaction( 'c6*M + H   <=> c6HM',            [1.0E13, 0.0, 0.0]) #e
-surface_reaction( 'c6HM + H   <=> c6HM* + H2',      [2.8E7,  0.0, 7.7]) #f
-surface_reaction( 'c6HM* + H  <=> c6HM',            [1.0E13, 0.0, 0.0]) #g
-surface_reaction( 'c6HM*      <=> c6*M',            [1.0E8,  0.0, 0.0]) #h
-surface_reaction( 'c6HM* + H  <=> c6H* + CH3',      [3.0E13, 0.0, 0.0]) #i
-surface_reaction( 'c6HM* + H  <=> c6B + H2',        [1.3E14, 0.0, 7.3]) #k
-surface_reaction( 'c6*M + H   <=> c6B + H2',        [2.8E7,  2.0, 7.7]) #l
-surface_reaction( 'c6HH + H   <=> c6*H + H2',       [1.3E14, 0.0, 7.3]) #m
-surface_reaction( 'c6*H + H   <=> c6HH',            [1.0E13, 0.0, 0.0]) #m
-surface_reaction( 'c6H* + H   <=> c6** + H2',       [1.3E14, 0.0, 7.3]) #o
-surface_reaction( 'c6** + H   <=> c6H*',            [1.0E13, 0.0, 0.0]) #p
-surface_reaction( 'c6*H + H   <=> c6** + H2',       [4.5E6,  2.0, 5.0]) #q
-surface_reaction( 'c6** + H   <=> c6*H',            [1.0E13, 0.0, 0.0]) #r
-surface_reaction( 'c6** + CH3 <=> c6*M',            [5.0E12, 0.0, 0.0]) #s
-surface_reaction( 'c6H*       <=> c6*H',            [1.0E8,  0.0, 0.0]) #t
-
-# reaction to add new carbon atom to bulk and regenerate a new site
-#
-surface_reaction( 'c6B       <=> c6HH + C(d)',      [1.0E9,  0.0, 0.0]) #u
-
-

test_problems/diamondSurf/runDiamond.cpp

@@ -60,7 +60,7 @@ void printDbl(double val) {
 
 int main(int argc, char** argv) {
     int i, k;
-    string infile = "diamond.cti";
+    string infile = "diamond.xml";
  
     try {
       XML_Node *xc = new XML_Node();

test_problems/diamondSurf/runtest

@@ -3,7 +3,7 @@
 #
 
 temp_success="1"
-/bin/rm  -f output.txt outputa.txt diamond.xml diamonda.xml
+/bin/rm  -f output.txt outputa.txt 
 
 #################################################################
 #