Merge pull request merzlab#341 from merzlab/338-update-opt-tests

Fix for 338 update opt tests
agoetz · Mar 15, 2024 · 83ef917 · 83ef917
2 parents 77cbb35 + 7bf1250
commit 83ef917
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Showing 13 changed files with 19 additions and 19 deletions.
diff --git a/test/opt_c2h5rad_b3lyp_631gss.in → test/opt_c2h5rad_uhf_631gss.in b/test/opt_c2h5rad_b3lyp_631gss.in → test/opt_c2h5rad_uhf_631gss.in
diff --git a/test/opt_c2hrad_uhf_ccpvdz.in → test/opt_c2hrad_ub3lyp_ccpvdz.in b/test/opt_c2hrad_uhf_ccpvdz.in → test/opt_c2hrad_ub3lyp_ccpvdz.in
diff --git a/test/opt_merad_b3lyp_631gss.in → test/opt_merad_ub3lyp_631gss.in b/test/opt_merad_b3lyp_631gss.in → test/opt_merad_ub3lyp_631gss.in
diff --git a/test/opt_nh4_pbe_def2svp.in → test/opt_nh4_pbe0_def2svp.in b/test/opt_nh4_pbe_def2svp.in → test/opt_nh4_pbe0_def2svp.in
diff --git a/test/saved/opt_c2h5rad_b3lyp_631gss.out → test/saved/opt_c2h5rad_uhf_631gss.out b/test/saved/opt_c2h5rad_b3lyp_631gss.out → test/saved/opt_c2h5rad_uhf_631gss.out
diff --git a/test/saved/opt_c2hrad_uhf_ccpvdz.out → test/saved/opt_c2hrad_ub3lyp_ccpvdz.out b/test/saved/opt_c2hrad_uhf_ccpvdz.out → test/saved/opt_c2hrad_ub3lyp_ccpvdz.out
diff --git a/test/saved/opt_merad_b3lyp_631gss.out → test/saved/opt_merad_ub3lyp_631gss.out b/test/saved/opt_merad_b3lyp_631gss.out → test/saved/opt_merad_ub3lyp_631gss.out
diff --git a/test/saved/opt_nh4_pbe_def2svp.out → test/saved/opt_nh4_pbe0_def2svp.out b/test/saved/opt_nh4_pbe_def2svp.out → test/saved/opt_nh4_pbe0_def2svp.out
diff --git a/test/testlist_full.txt b/test/testlist_full.txt
@@ -159,11 +159,11 @@ grad_ohrad_b3lyp_631gss           #UDFT B3LYP gradient test
 opt_wat_rhf_631g	          #RHF geometry optimization test with s and p basis functions (Legacy optimizer)
 opt_wat_rhf_ccpvdz	          #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer)
 opt_wat_b3lyp_ccpvtz              #DFT geometry optimization test with s, p, d and f basis functions (Legacy optimizer)
-opt_nh4_pbe_def2svp               #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
-opt_merad_b3lyp_631gss            #UDFT B3LYP geometry optimization (Legacy optimizer)
+opt_nh4_pbe0_def2svp              #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_merad_ub3lyp_631gss           #UDFT B3LYP geometry optimization (Legacy optimizer)
 opt_hsoh_pbe0_def2svp             #DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions
 opt_c3h4_rhf_631g                 #RHF DL-FIND geometry optimization test with s and p basis functions
 opt_caffeine_b3lyp_3-21g          #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates)
-opt_c2h5rad_b3lyp_631gss          #UDFT B3LYP DL-FIND geometry optimization: s, p and d basis functions (internal coordinates)
-opt_c2hrad_uhf_ccpvdz             #UHF DL-FIND geometry test with s, p and d basis functions
+opt_c2h5rad_uhf_631gss            #UHF DL-FIND geometry optimization: s, p and d basis functions (internal coordinates)
+opt_c2hrad_ub3lyp_ccpvdz          #UDFT B3LYP DL-FIND geometry test with s, p and d basis functions
 api_water_rhf_631g                #API test
diff --git a/test/testlist_full_cuda.txt b/test/testlist_full_cuda.txt
@@ -159,11 +159,11 @@ grad_ohrad_b3lyp_631gss             #UDFT B3LYP gradient test
 opt_wat_rhf_631g	            #RHF geometry optimization test with s and p basis functions (Legacy optimizer)
 opt_wat_rhf_ccpvdz	            #RHF geometry test with s, p and d basis functions (Legacy optimizer)
 opt_wat_b3lyp_ccpvtz                #DFT geometry test with s, p, d and f basis functions (Legacy optimizer)
-opt_nh4_pbe_def2svp                 #DFT geometry test with s, p and d basis functions (Legacy optimizer)
-opt_merad_b3lyp_631gss              #UDFT B3LYP geometry optimization (Legacy optimizer)
+opt_nh4_pbe0_def2svp                #DFT geometry test with s, p and d basis functions (Legacy optimizer)
+opt_merad_ub3lyp_631gss             #UDFT B3LYP geometry optimization (Legacy optimizer)
 opt_hsoh_pbe0_def2svp               #DFT PBE0 DL-FIND geometry test with s, p and d basis functions
 opt_c3h4_rhf_631g                   #RHF DL-Find geometry test with s and p basis functions
 opt_caffeine_b3lyp_3-21g            #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates)
-opt_c2h5rad_b3lyp_631gss            #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz               #UHF DL-FIND geometry test with s, p and d basis functions
+opt_c2h5rad_uhf_631gss              #UHF DL-FIND geometry optimization
+opt_c2hrad_ub3lyp_ccpvdz            #UDFT B3LYP DL-FIND geometry test with s, p and d basis functions
 api_water_rhf_631g                  #API test
diff --git a/test/testlist_short.txt b/test/testlist_short.txt
@@ -16,10 +16,10 @@ grad_wat_b3lyp_ccpvdz             #B3LYP point charge gradient test
 grad_ohrad_b3lyp_631gss           #UDFT B3LYP gradient test
 opt_wat_rhf_631g	          #RHF geometry optimization test with s and p basis functions  (Legacy optimizer)
 opt_wat_rhf_ccpvdz	          #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer)
-opt_nh4_pbe_def2svp               #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_nh4_pbe0_def2svp              #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
 opt_wat_b3lyp_ccpvtz              #DFT geometry optimization test with s, p, d and f basis functions (Legacy optimizer)
 opt_hsoh_pbe0_def2svp             #DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions
 opt_c3h4_rhf_631g                 #RHF DL-FIND geometry optimization test with s and p basis functions
-opt_c2h5rad_b3lyp_631gss          #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz             #UHF DL-Find geometry optimization test with s, p and d basis functions
+opt_c2h5rad_uhf_631gss            #UHF DL-FIND geometry optimization
+opt_c2hrad_ub3lyp_ccpvdz          #UDFT B3LYP DL-Find geometry optimization test with s, p and d basis functions
 api_water_rhf_631g                #API test
diff --git a/test/testlist_short_cuda.txt b/test/testlist_short_cuda.txt
@@ -24,10 +24,10 @@ grad_rpsb_meoh_rhf_321g             #RHF point charge gradient test
 grad_ohrad_b3lyp_631gss             #UDFT B3LYP gradient test
 opt_wat_rhf_631g	            #RHF geometry optimization test with s and p basis functions (Legacy optimizer)
 opt_wat_rhf_ccpvdz	            #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer)
-opt_nh4_pbe_def2svp                 #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_nh4_pbe0_def2svp                #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
 opt_hsoh_pbe0_def2svp               #DFT DL-FIND geometry optimization test with s, p and d basis functions
 opt_c3h4_rhf_631g                   #RHF DL-FIND geometry optimization test with s and p basis functions
 opt_caffeine_b3lyp_3-21g            #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates)
-opt_c2h5rad_b3lyp_631gss            #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz               #UHF DL-FIND geometry optimization test with s, p and d basis functions
+opt_c2h5rad_uhf_631gss              #UHF DL-FIND geometry optimization
+opt_c2hrad_ub3lyp_ccpvdz            #UDFT B3LYP DL-FIND geometry optimization test with s, p and d basis functions
 api_water_rhf_631g                  #API test
diff --git a/tools/runtest b/tools/runtest
@@ -21,7 +21,7 @@
 #  ! QUICK version                                                       !
 #  !---------------------------------------------------------------------!
 
-QUICK_VERSION='QUICK-22.03'
+QUICK_VERSION='QUICK-24.03'
 
 #  !---------------------------------------------------------------------!
 #  ! Variable definitions                                                !
@@ -310,13 +310,13 @@ print_test_info(){
     opt_wat_rhf_631g)                     testinfo="Water: RHF geometry optimization test: s and p basis functions (Legacy optimizer)";;
     opt_wat_rhf_ccpvdz)                   testinfo="Water: RHF geometry optimization test: s, p and d basis functions (Legacy optimizer)";;
     opt_wat_b3lyp_ccpvtz)                 testinfo="Water: RHF geometry optimization test: s, p, d and f basis functions (Legacy optimizer)";;
-    opt_nh4_pbe_def2svp)                  testinfo="NH4+: DFT geometry optimization test: s, p and d basis functions (Legacy optimizer)";;
+    opt_nh4_pbe0_def2svp)                 testinfo="NH4+: DFT geometry optimization test: s, p and d basis functions (Legacy optimizer)";;
     opt_caffeine_b3lyp_3-21g)             testinfo="Caffeine: DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (Baker test set)";;
-    opt_merad_b3lyp_631gss)               testinfo="Methyl radical: UDFT B3LYP geometry optimization test (Legacy optimizer)";;
+    opt_merad_ub3lyp_631gss)              testinfo="Methyl radical: UDFT B3LYP geometry optimization test (Legacy optimizer)";;
     opt_hsoh_pbe0_def2svp)                testinfo="Oxadisulfane: DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions";;
     opt_c3h4_rhf_631g)                    testinfo="Allene: RHF DL-FIND geometry optimization test with s and p basis functions";;
-    opt_c2h5rad_b3lyp_631gss)             testinfo="Ethyl radical: UDFT B3LYP DL-FIND geometry optimization test";;
-    opt_c2hrad_uhf_ccpvdz)                testinfo="Ethynyl radical: UHF DL-FIND geometry optimization test with s, p and d basis functions";;
+    opt_c2h5rad_uhf_631gss)               testinfo="Ethyl radical: UHF DL-FIND geometry optimization test";;
+    opt_c2hrad_ub3lyp_ccpvdz)             testinfo="Ethynyl radical: UDFT B3LYP DL-FIND geometry optimization test with s, p and d basis functions";;
     api_water_rhf_631g)                   testinfo="Water: API test";;
   esac