Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix for 338 update opt tests #341

Merged
merged 7 commits into from
Mar 15, 2024
Merged

Fix for 338 update opt tests #341

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
368ecdd
renamed to correct input files
akhilshajan Mar 14, 2024
70eea81
renamed to correct output files
akhilshajan Mar 14, 2024
6f26cd6
Changed the test description to the method that is tested
akhilshajan Mar 14, 2024
6d9ee12
renamed to correct input files
akhilshajan Mar 14, 2024
49fb2df
renamed to correct output files
akhilshajan Mar 14, 2024
d53f35a
Changed the test description to the method that is tested
akhilshajan Mar 14, 2024
7bf1250
Merge branch '338-update-opt-tests' of github.com:merzlab/QUICK into …
akhilshajan Mar 14, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
0 test/opt_c2h5rad_b3lyp_631gss.in → test/opt_c2h5rad_uhf_631gss.in
View file
Open in desktop
File renamed without changes.
0 test/opt_c2hrad_uhf_ccpvdz.in → test/opt_c2hrad_ub3lyp_ccpvdz.in
View file
Open in desktop
File renamed without changes.
0 test/opt_merad_b3lyp_631gss.in → test/opt_merad_ub3lyp_631gss.in
View file
Open in desktop
File renamed without changes.
0 test/opt_nh4_pbe_def2svp.in → test/opt_nh4_pbe0_def2svp.in
View file
Open in desktop
File renamed without changes.
0 test/saved/opt_c2h5rad_b3lyp_631gss.out → test/saved/opt_c2h5rad_uhf_631gss.out
View file
Open in desktop
File renamed without changes.
0 test/saved/opt_c2hrad_uhf_ccpvdz.out → test/saved/opt_c2hrad_ub3lyp_ccpvdz.out
View file
Open in desktop
File renamed without changes.
0 test/saved/opt_merad_b3lyp_631gss.out → test/saved/opt_merad_ub3lyp_631gss.out
View file
Open in desktop
File renamed without changes.
0 test/saved/opt_nh4_pbe_def2svp.out → test/saved/opt_nh4_pbe0_def2svp.out
View file
Open in desktop
File renamed without changes.
8 changes: 4 additions & 4 deletions test/testlist_full.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
8 changes: 4 additions & 4 deletions test/testlist_full_cuda.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
6 changes: 3 additions & 3 deletions test/testlist_short.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
6 changes: 3 additions & 3 deletions test/testlist_short_cuda.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
10 changes: 5 additions & 5 deletions tools/runtest
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@
# ! QUICK version !
# !---------------------------------------------------------------------!

QUICK_VERSION='QUICK-22.03'
QUICK_VERSION='QUICK-24.03'

# !---------------------------------------------------------------------!
# ! Variable definitions !
Expand Down Expand Up @@ -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

Expand Down
Loading