From e4b1f333dc58da232b7672b29bf68608d144fcc1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 25 Dec 2018 10:55:40 +0100
Subject: [PATCH] Updated tests

---
 scripts/qp_test                               | 11 ++--
 .../ezfio_files/10.convert.bats               |  0
 src/fci/{fci.bats => 30.fci.bats}             |  5 +-
 src/hartree_fock/{hf.bats => 20.hf.bats}      |  9 ++++
 tests/bats/pseudo.bats                        | 53 -------------------
 5 files changed, 20 insertions(+), 58 deletions(-)
 rename tests/bats/convert.bats => src/ezfio_files/10.convert.bats (100%)
 rename src/fci/{fci.bats => 30.fci.bats} (80%)
 rename src/hartree_fock/{hf.bats => 20.hf.bats} (82%)
 delete mode 100644 tests/bats/pseudo.bats

diff --git a/scripts/qp_test b/scripts/qp_test
index ccab6083..9ed90424 100755
--- a/scripts/qp_test
+++ b/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)
diff --git a/tests/bats/convert.bats b/src/ezfio_files/10.convert.bats
similarity index 100%
rename from tests/bats/convert.bats
rename to src/ezfio_files/10.convert.bats
diff --git a/src/fci/fci.bats b/src/fci/30.fci.bats
similarity index 80%
rename from src/fci/fci.bats
rename to src/fci/30.fci.bats
index f4df41d3..96f9ea45 100644
--- a/src/fci/fci.bats
+++ b/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
+}
 
diff --git a/src/hartree_fock/hf.bats b/src/hartree_fock/20.hf.bats
similarity index 82%
rename from src/hartree_fock/hf.bats
rename to src/hartree_fock/20.hf.bats
index 893b9257..105539de 100644
--- a/src/hartree_fock/hf.bats
+++ b/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
+}
+
diff --git a/tests/bats/pseudo.bats b/tests/bats/pseudo.bats
deleted file mode 100644
index 4199f73a..00000000
--- a/tests/bats/pseudo.bats
+++ /dev/null
@@ -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
-}
-