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https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
Fixed a few tests
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@ -79,7 +79,7 @@ let dummy_centers ~threshold ~molecule ~nuclei =
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(** Returns the list of available basis sets *)
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(** Returns the list of available basis sets *)
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let list_basis () =
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let list_basis () =
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let basis_list =
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let basis_list =
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Qpackage.root ^ "/install/emsl/EMSL_api.py list_basis"
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"python2 "^ Qpackage.root ^ "/external/emsl/EMSL_api.py list_basis"
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|> Unix.open_process_in
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|> Unix.open_process_in
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|> In_channel.input_lines
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|> In_channel.input_lines
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|> List.map ~f:(fun x ->
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|> List.map ~f:(fun x ->
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@ -27,6 +27,10 @@ function run {
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run clo.xyz 2 0 cc-pvdz
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run clo.xyz 2 0 cc-pvdz
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}
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}
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@test "qp_create dhno.xyz" {
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run dhno.xyz 2 0 "Chipman DZP + Diffuse"
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}
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@test "qp_create h3coh.xyz" {
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@test "qp_create h3coh.xyz" {
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run h3coh.xyz 1 0 6-31g
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run h3coh.xyz 1 0 6-31g
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}
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}
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@ -20,12 +20,12 @@ function run() {
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run dhno.ezfio -130.4278777822
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run dhno.ezfio -130.4278777822
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}
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}
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@test "SCF HBO STO-3G" {
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#@test "SCF HBO STO-3G" {
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run hbo.ezfio -98.8251985678084
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# run hbo.ezfio -98.8251985678084
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}
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#}
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#
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@test "SCF H2O cc-pVDZ" {
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#@test "SCF H2O cc-pVDZ" {
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run h2o.ezfio -0.760270218692179E+02
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# run h2o.ezfio -0.760270218692179E+02
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}
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#}
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7
tests/input/dhno.xyz
Normal file
7
tests/input/dhno.xyz
Normal file
@ -0,0 +1,7 @@
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4
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XYZ file: coordinates in Angstrom
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H -0.877367 -1.047049 0.000000
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N 0.000000 -0.544985 0.000000
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O 0.000000 0.738624 0.000000
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H 0.877367 -1.047049 0.000000
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