Merge pull request #421 from FriendsofECCE/wip/deprecated-rebased

Verify: refresh Gaussian and ORCA keyword vocabulary

Author: ohlincha

data/client/config/verify/Gaussian-16.words

@@ -12,6 +12,9 @@ $argv[2]
 $argv[3]\n
 $atom
 $atom-ecp
+$b->{tags}[$i]
+$b->{title}.\n
+$b->{xyz}[$i]\n
 $basisfile
 $basisfile\n
 $bs_name\n
@@ -24,6 +27,7 @@ $env{ecce_home}
 $exponent
 $extrabasis\n
 $extraroute
+$file\n
 $fragfile
 $fragfile\n
 $geo_zcoords[$i]
@@ -41,22 +45,28 @@ $nametobasis{$oldbasis}
 $nstep
 $numcomponents
 $numelectrons\n
+$opt_n.qst$k.frag
 $opt_n\.basis
 $opt_n\.con
 $opt_n\.frag
 $opt_n\.param
 $primcnt\n
 $prim{rexponent}
+$qstblocks[0]->{xyz}[$index]\n
 $result\
 $revision:
 $revision\n
 $scanstep\n
 $scansteps
 $shelltype\n
 $symbol
+$tags{$i}
 $theory\n
 $value
 $wrote
+$x
+$y
+$z
 %-2s%3d
 %-46s
 %16.8f
@@ -134,6 +144,7 @@ $wrote
 \'$result\'
 \d+
 \n
+\n${role}_$b->{title}\n\n
 \niop
 \s*
 \s*\
@@ -172,6 +183,7 @@ atomic
 atoms
 atoms!\n
 atoms-in-molecules
+atoms:
 aug-cc-pv5z
 aug-cc-pv6z
 aug-cc-pvdz
@@ -489,6 +501,7 @@ hcth407
 hcth93
 helium
 help\n
+here
 higher
 highest
 hirshfeld
@@ -518,6 +531,7 @@ iop
 irc
 iridium
 iron
+is
 iscf
 iterative
 itself
@@ -534,6 +548,7 @@ lead
 lee-yang-parr
 library
 line
+list
 listing
 literal
 lithium
@@ -595,6 +610,7 @@ mpw1pw91
 mpw3pbe
 mpwpw91
 multiplicity
+must
 n12
 n12sx
 name_gbs
@@ -638,6 +654,7 @@ options:
 optx
 or
 orbitals
+order:
 origin
 osmium
 oxygen
@@ -678,6 +695,7 @@ potential
 praseodymium
 pressure
 print\n
+product
 projected
 promethium
 protactinium
@@ -689,6 +707,9 @@ pw6b95d3
 pw91
 pw91pw91
 qc
+qst
+qst2
+qst3
 quadratic
 r
 radium
@@ -733,6 +754,7 @@ s4
 s6
 s8
 samarium
+same
 savenbos
 savenormalmodes
 scandium
@@ -781,6 +803,7 @@ sto-3g*
 sto-6g
 stop
 strontium
+structures
 sub
 subroutine
 substitution
@@ -832,6 +855,7 @@ transition
 translation
 true
 ts
+ts_guess
 tungsten
 type:
 tzv

data/client/config/verify/ORCA.words

@@ -14,6 +14,7 @@ $env{ecce_home}/scripts/parsers
 $fragfile\n
 $func
 $functional
+$images\nend\n
 $letter
 $lmax\n
 $maxcore.
@@ -45,12 +46,14 @@ $wrote
 %3d%17.8f%18.8f%4d\n
 %basis\n
 %cpcm\n
+%d
 %d\n
 %elprop
 %elprop\n
 %geom\n
 %maxcore
 %moinp
+%neb\n
 %output\n
 %s
 %scf\n
@@ -114,6 +117,7 @@ $wrote
 [ecce-ai]
 [polar]:
 \'$result\'
+\d+
 \n
 \nend\n
 \s*
@@ -165,6 +169,7 @@ basis>/c
 be
 blyp
 bond
+both
 bp86
 bytes
 c
@@ -187,6 +192,9 @@ c6v
 c7
 c8
 calc's
+calc_anfreq
+calc_numfreq
+calculation
 cam-b3lyp
 cannot
 category
@@ -249,6 +257,7 @@ def2-tzvpp
 def2/j
 descriptive
 details
+details.\n
 dft
 dictionary
 differs
@@ -271,6 +280,10 @@ error
 error:
 es.runtype.geomopt.convergencegradient
 es.runtype.geomopt.maximumstepsvalue
+es.runtype.irc.direction
+es.runtype.irc.inithess
+es.runtype.irc.maximumstepsvalue
+es.runtype.neb.images
 es.runtype.orca.usechelpg
 es.runtype.orca.usehirshfeld
 es.runtype.orca.usembis
@@ -329,6 +342,7 @@ implausible
 in
 input
 input.
+irc
 is
 it
 it.\n
@@ -368,9 +382,15 @@ must
 n_core
 name_gbs
 nbo
+neb-ts
+neb_end_xyzfile
+neb_guess.xyz
+neb_product.xyz
+neb_ts_xyzfile
 need
 newecp
 newgto
+nimages
 nmr
 no
 none
@@ -412,6 +432,7 @@ polarization
 potential
 print[p_mos]
 print[p_orben]
+product
 pvdz
 pwpb95
 quadrupole
@@ -436,6 +457,7 @@ s-f
 s4
 s6
 s8
+scan
 set
 setting
 settings
@@ -444,6 +466,7 @@ smd.\n
 smdsolvent
 solvation
 sp
+state
 sto-3g
 sub
 subroutine
@@ -475,6 +498,7 @@ tolerances
 torsion
 tpss
 tpssh
+transition
 treating
 true\n
 turn