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https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
Fixed tests
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4bd3c9e275
commit
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@ -32,7 +32,7 @@ python:
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script:
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script:
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- ./configure ./config/travis.cfg
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- ./configure ./config/travis.cfg
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- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
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- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcc All_singles
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- source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
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- source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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48
tests/bats/mrcc.bats
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48
tests/bats/mrcc.bats
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@ -0,0 +1,48 @@
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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#=== H2O
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@test "MRCC-lambda H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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EXE=mrcc
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test_exe $EXE || skip
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set determinants threshold_generators 1.
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ezfio set determinants threshold_selectors 1.
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ezfio set determinants read_wf True
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ezfio set mrcc lambda_type 1
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ezfio set mrcc perturbative_triples 0
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ezfio set mrcc n_it_max_dressed_ci 3
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cp -r $INPUT TMP ; qp_run $EXE TMP
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ezfio set_file TMP
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energy="$(ezfio get mrcc energy)"
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energy_pt2="$(ezfio get mrcc energy_pt2)"
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rm -rf TMP
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eq $energy -76.2294920123364 1.e-4
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eq $energy_pt2 -76.2382119593925 1.e-4
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}
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@test "MRCC H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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EXE=mrcc
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test_exe $EXE || skip
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set determinants threshold_generators 1.
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ezfio set determinants threshold_selectors 1.
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ezfio set determinants read_wf True
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ezfio set mrcc lambda_type 0
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ezfio set mrcc perturbative_triples 0
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ezfio set mrcc n_it_max_dressed_ci 3
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cp -r $INPUT TMP ; qp_run $EXE TMP
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ezfio set_file TMP
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energy="$(ezfio get mrcc energy)"
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energy_pt2="$(ezfio get mrcc energy_pt2)"
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rm -rf TMP
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eq $energy -76.2294460531211 1.e-4
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eq $energy_pt2 -76.2381753982904 1.e-4
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}
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@ -5,7 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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#=== H2O
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#=== H2O
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@test "MRCC-lambda H2O cc-pVDZ" {
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@test "MRCC-lambda H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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INPUT=h2o.ezfio
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EXE=mrcc
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EXE=mrcc_zmq
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test_exe $EXE || skip
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test_exe $EXE || skip
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qp_edit -c $INPUT
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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@ -17,7 +17,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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cp -r $INPUT TMP ; qp_run $EXE TMP
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cp -r $INPUT TMP ; qp_run $EXE TMP
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ezfio set_file TMP
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ezfio set_file TMP
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energy="$(ezfio get mrcc energy)"
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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rm -rf TMP
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eq $energy -76.2382975461183 1.e-4
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eq $energy -76.2382975461183 1.e-4
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}
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}
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@ -25,7 +25,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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@test "MRCC H2O cc-pVDZ" {
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@test "MRCC H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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INPUT=h2o.ezfio
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EXE=mrcc
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EXE=mrcc_zmq
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test_exe $EXE || skip
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test_exe $EXE || skip
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qp_edit -c $INPUT
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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@ -37,14 +37,14 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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cp -r $INPUT TMP ; qp_run $EXE TMP
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cp -r $INPUT TMP ; qp_run $EXE TMP
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ezfio set_file TMP
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ezfio set_file TMP
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energy="$(ezfio get mrcc energy)"
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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rm -rf TMP
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eq $energy -76.2382468380776 1.e-4
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eq $energy -76.2382468380776 1.e-4
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}
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}
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#@test "MRCC-stoch H2O cc-pVDZ" {
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#@test "MRCC-stoch H2O cc-pVDZ" {
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# INPUT=h2o.ezfio
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# INPUT=h2o.ezfio
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# EXE=mrcc
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# EXE=mrcc_zmq
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# test_exe $EXE || skip
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# test_exe $EXE || skip
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# qp_edit -c $INPUT
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# qp_edit -c $INPUT
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# ezfio set_file $INPUT
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# ezfio set_file $INPUT
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