Updated tests

scripts/qp_test

@@ -31,15 +31,18 @@ def main(arguments):
     def append_bats(dirname, filenames):
         for f in filenames:
             if f.endswith(".bats"):
-                l_bats.append( os.path.join(dirname,f) )
+                number, _ = f.split('.',1)
+                l_bats.append( (int(number), os.path.join(dirname,f)) )
 
     if arguments["-a"]:
         for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False) :
-            append_bats(dirname, filenames)
+            if "IRPF90_temp" not in dirname:
+                append_bats(dirname, filenames)
     else:
         for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False) :
-            append_bats(dirname, filenames)
-    print l_bats
+            if "IRPF90_temp" not in dirname:
+                append_bats(dirname, filenames)
+    l_bats = [ y for x,y in sorted(l_bats) ]
 
     # Execute tests
     os.chdir(QP_TESTS)

src/fci/30.fci.bats

@@ -31,5 +31,8 @@ function run_FCI() {
   run_FCI h2o.ezfio 2000 -76.1249493055975   -76.1258779921351
 }
 
-
+@test "FCI H2O VDZ pseudo" {
+  qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
+  run_FCI h2o_pseudo.ezfio 2000    -17.0399259074535 -17.0400550838545
+}
 

src/hartree_fock/20.hf.bats

@@ -51,3 +51,12 @@ function run_HF() {
   run_HF  h2o.ezfio  -0.760270218692179E+02
 }
 
+#=== H2O Pseudo
+@test "init H2O VDZ pseudo" {
+  run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
+}
+
+@test "SCF H2O VDZ pseudo" {
+  run_HF  h2o_pseudo.ezfio  -16.9483703905461
+}
+

tests/bats/pseudo.bats

@@ -1,53 +0,0 @@
-#!/usr/bin/env bats
-
-source $QP_ROOT/tests/bats/common.bats.sh
-
-function run_init() {
-  cp "${QP_ROOT}/tests/input/$1" .
-  qp_create_ezfio_from_xyz $1 -o $3 $2
-  qp_edit -c $3
-}
-
-
-function run_HF() {
-  thresh=1.e-7
-  test_exe scf || skip
-  qp_edit -c $1
-  ezfio set_file $1
-  ezfio set hartree_fock thresh_scf 2.e-8
-  qp_run scf $1
-  energy="$(ezfio get hartree_fock energy)"
-  eq $energy $2 $thresh
-}
-
-
-function run_FCI() {
-  thresh=5.e-5
-  test_exe fci || skip
-  qp_edit -c $1
-  ezfio set_file $1
-  ezfio set perturbation do_pt2 True
-  ezfio set determinants n_det_max $2
-  ezfio set davidson threshold_davidson 1.e-10
-
-  qp_run fci $1
-  energy="$(ezfio get FCI energy | tr '[]' ' ')"
-  eq $energy $3 $thresh
-  energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')"
-  eq $energy_pt2 $4 $thresh
-}
-
-#=== H2O Pseudo
-@test "init H2O VDZ pseudo" {
-  run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
-}
-
-@test "SCF H2O VDZ pseudo" {
-  run_HF  h2o_pseudo.ezfio  -16.9483703905461
-}
-
-@test "FCI H2O VDZ pseudo" {
-  qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
-  run_FCI h2o_pseudo.ezfio 2000    -17.0399259074535 -17.0400550838545
-}
-