From 4f642a32ceb8bb27c2750ca33d8ea397f0ff8b3b Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Mon, 13 Jan 2025 12:13:52 -0500 Subject: [PATCH 1/2] Nexus inputs legacy drivers --- labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py | 2 ++ labs/lab2_qmc_basics/oxygen_dimer/reference/O_dimer.py | 2 ++ labs/lab2_qmc_basics/your_system/example.py | 3 +++ labs/lab4_condensed_matter/Be-16at-qmc.py | 2 ++ labs/lab4_condensed_matter/Be-2at-qmc.py | 2 ++ labs/lab4_condensed_matter/graphene-final.py | 3 +++ labs/lab4_condensed_matter/graphene-loop-mesh.py | 2 ++ labs/lab4_condensed_matter/graphene-setup.py | 1 + labs/lab5_excited_states/optical.py | 3 +++ labs/lab5_excited_states/quasiparticle.py | 4 ++++ nexus/examples/pyscf/01_h2o_hf/scf_template.py | 0 nexus/examples/pyscf/02_diamond_hf/scf_template.py | 0 nexus/examples/pyscf/H2O/scf_template.py | 0 nexus/examples/pyscf/diamond/dft_template.py | 0 .../qmcpack/afqmc_pyscf/01_neon_atom/scf_template.py | 0 .../afqmc_pyscf/02_neon_frozen_core/scf_template.py | 0 .../afqmc_pyscf/03_carbon_triplet_uhf/scf_template.py | 0 .../afqmc_pyscf/06_methane_back_prop/scf_template.py | 0 .../07_diamond_2x2x2_supercell/scf_template.py | 0 .../08_diamond_2x2x2_kpoint_sym/scf_template.py | 0 nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py | 2 ++ .../qmcpack/rsqmc_misc/H2O_pyscf/h2o_ae_hf_vmc.py | 1 + .../qmcpack/rsqmc_misc/H2O_pyscf/scf_template.py | 0 nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py | 2 ++ .../qmcpack/rsqmc_misc/O2_qp/o2_selci_vmc_dmc.py | 4 ++++ nexus/examples/qmcpack/rsqmc_misc/c20/c20.py | 2 ++ nexus/examples/qmcpack/rsqmc_misc/diamond/diamond.py | 1 + .../qmcpack/rsqmc_misc/diamond_lowdin/diamond.py | 1 + .../qmcpack/rsqmc_misc/diamond_lowdin/diamond_spin.py | 2 ++ .../qmcpack/rsqmc_misc/diamond_pyscf/dft_template.py | 0 .../rsqmc_misc/diamond_pyscf/diamond_pp_dft_gamma.py | 1 + .../rsqmc_misc/diamond_radial_density/diamond_spin.py | 1 + .../qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py | 3 +++ nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py | 2 ++ .../rsqmc_misc/excited/vmc_excitation_alternatives.py | 10 ++++++++++ .../qmcpack/rsqmc_misc/excited/vmc_opt_tiling.py | 2 ++ nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py | 2 ++ .../qmcpack/rsqmc_misc/oxygen_dimer/oxygen_dimer.py | 2 ++ .../qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/h2o_ae_hf_qmc.py | 4 ++++ .../qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/scf_template.py | 0 .../02_diamond_hf_qmc/diamond_pp_hf_gamma.py | 3 +++ .../02_diamond_hf_qmc/diamond_pp_hf_twistavg.py | 1 + .../02_diamond_hf_qmc/diamond_pp_hf_twistavg_prim.py | 1 + .../rsqmc_pyscf/02_diamond_hf_qmc/scf_template.py | 0 .../01_diamond_dft_vmc/diamond_lda_vmc.py | 2 ++ .../diamond_lda_vmc_twistavg.py | 2 ++ .../diamond_lda_dmc_textrap.py | 2 ++ .../04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py | 3 +++ .../01_h2o_hf_qmc/h2o_ae_hf_qmc.py | 4 ++++ .../02_o2_selci_qmc/o2_selci_vmc_dmc.py | 4 ++++ nexus/examples/rmg/01_diamond_scf/diamond_scf.py | 0 51 files changed, 88 insertions(+) mode change 100644 => 100755 nexus/examples/pyscf/01_h2o_hf/scf_template.py mode change 100644 => 100755 nexus/examples/pyscf/02_diamond_hf/scf_template.py mode change 100644 => 100755 nexus/examples/pyscf/H2O/scf_template.py mode change 100644 => 100755 nexus/examples/pyscf/diamond/dft_template.py mode change 100644 => 100755 nexus/examples/qmcpack/afqmc_pyscf/01_neon_atom/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/afqmc_pyscf/02_neon_frozen_core/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/afqmc_pyscf/03_carbon_triplet_uhf/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/afqmc_pyscf/06_methane_back_prop/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/afqmc_pyscf/07_diamond_2x2x2_supercell/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/afqmc_pyscf/08_diamond_2x2x2_kpoint_sym/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/dft_template.py mode change 100644 => 100755 nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/scf_template.py mode change 100644 => 100755 nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/scf_template.py mode change 100644 => 100755 nexus/examples/rmg/01_diamond_scf/diamond_scf.py diff --git a/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py b/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py index ac2aa2eebc..aad8b69f98 100755 --- a/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py +++ b/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py @@ -82,6 +82,7 @@ # describe optimization run if scale==1.00: # use eqm. Jastrow for all bond lengths opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory, job = qmcjob, @@ -126,6 +127,7 @@ # describe DMC run qmc = generate_qmcpack( + driver = 'legacy', identifier = 'qmc', path = directory, job = qmcjob, diff --git a/labs/lab2_qmc_basics/oxygen_dimer/reference/O_dimer.py b/labs/lab2_qmc_basics/oxygen_dimer/reference/O_dimer.py index 758ddb60f0..cfbb09943e 100755 --- a/labs/lab2_qmc_basics/oxygen_dimer/reference/O_dimer.py +++ b/labs/lab2_qmc_basics/oxygen_dimer/reference/O_dimer.py @@ -82,6 +82,7 @@ # describe optimization run if scale==1.00: # use eqm. Jastrow for all bond lengths opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory, job = qmcjob, @@ -126,6 +127,7 @@ # describe DMC run qmc = generate_qmcpack( + driver = 'legacy', identifier = 'qmc', path = directory, job = qmcjob, diff --git a/labs/lab2_qmc_basics/your_system/example.py b/labs/lab2_qmc_basics/your_system/example.py index c19d23eab7..8d0dede63f 100755 --- a/labs/lab2_qmc_basics/your_system/example.py +++ b/labs/lab2_qmc_basics/your_system/example.py @@ -107,6 +107,7 @@ # vmc run with qmcpack qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = my_project_name, job = qmcjob, @@ -168,6 +169,7 @@ #linopt2.samples = 20480 # #opt = generate_qmcpack( +# driver = 'legacy', # identifier = 'opt', # path = my_project_name, # job = qmcjob, @@ -184,6 +186,7 @@ #sims.append(opt) # #qmc = generate_qmcpack( +# driver = 'legacy', # identifier = 'qmc', # path = my_project_name, # job = qmcjob, diff --git a/labs/lab4_condensed_matter/Be-16at-qmc.py b/labs/lab4_condensed_matter/Be-16at-qmc.py index af91d583ee..9ef276dd77 100755 --- a/labs/lab4_condensed_matter/Be-16at-qmc.py +++ b/labs/lab4_condensed_matter/Be-16at-qmc.py @@ -146,6 +146,7 @@ # optimization run opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory+'/opt-16at', job = qmc_job, @@ -166,6 +167,7 @@ # DMC run ntwists = kgrid[0]*kgrid[1]*kgrid[2] qmc = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = directory+'/dmc-16at_'+ks, job = job(nodes=ntwists,minutes=20,threads=16,queue="qmcpack",app=qmcpack,queue="R.qmc"), diff --git a/labs/lab4_condensed_matter/Be-2at-qmc.py b/labs/lab4_condensed_matter/Be-2at-qmc.py index 94c35d8c68..ea397d8105 100755 --- a/labs/lab4_condensed_matter/Be-2at-qmc.py +++ b/labs/lab4_condensed_matter/Be-2at-qmc.py @@ -103,6 +103,7 @@ # optimization run opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory+'/opt', job = qmc_job, @@ -123,6 +124,7 @@ # DMC run ntwists = kgrid[0]*kgrid[1]*kgrid[2] qmc = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = directory+'/dmc_'+ks, job = job(nodes=ntwists,hours=2,threads=16,queue="qmcpack",app=qmcpack,queue="R.qmc"), diff --git a/labs/lab4_condensed_matter/graphene-final.py b/labs/lab4_condensed_matter/graphene-final.py index 546e2331c0..24da612dff 100755 --- a/labs/lab4_condensed_matter/graphene-final.py +++ b/labs/lab4_condensed_matter/graphene-final.py @@ -143,6 +143,7 @@ # optimization run opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory+'/opt', job = qmc_job, @@ -160,6 +161,7 @@ # DMC run qmc1 = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = directory+'/dmc-smallmem', job = qmc_job, @@ -194,6 +196,7 @@ # DMC run qmc2 = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = directory+'/dmc-largemem', job = qmc_job, diff --git a/labs/lab4_condensed_matter/graphene-loop-mesh.py b/labs/lab4_condensed_matter/graphene-loop-mesh.py index 7f38d4a88b..20a643c8ca 100755 --- a/labs/lab4_condensed_matter/graphene-loop-mesh.py +++ b/labs/lab4_condensed_matter/graphene-loop-mesh.py @@ -143,6 +143,7 @@ # optimization run opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory+'/opt', job = qmc_job, @@ -164,6 +165,7 @@ for factor in factors: fc = '{0:.2f}'.format(factor) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = directory+'/vmc-factor-'+fc, job = qmc_job, diff --git a/labs/lab4_condensed_matter/graphene-setup.py b/labs/lab4_condensed_matter/graphene-setup.py index 863ba47800..60f61770b1 100755 --- a/labs/lab4_condensed_matter/graphene-setup.py +++ b/labs/lab4_condensed_matter/graphene-setup.py @@ -152,6 +152,7 @@ # optimization run opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory+'/opt', job = qmc_job, diff --git a/labs/lab5_excited_states/optical.py b/labs/lab5_excited_states/optical.py index f4ea319f71..98073cb95f 100755 --- a/labs/lab5_excited_states/optical.py +++ b/labs/lab5_excited_states/optical.py @@ -92,6 +92,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'opt', path = 'opt', @@ -119,6 +120,7 @@ ) qmc_ground = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'vmc_ground', @@ -142,6 +144,7 @@ ) qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'vmc_optical', diff --git a/labs/lab5_excited_states/quasiparticle.py b/labs/lab5_excited_states/quasiparticle.py index 8252f02992..aa5414ba73 100755 --- a/labs/lab5_excited_states/quasiparticle.py +++ b/labs/lab5_excited_states/quasiparticle.py @@ -89,6 +89,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'opt', path = 'opt', @@ -116,6 +117,7 @@ ) qmc_ground = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'vmc_ground', @@ -139,6 +141,7 @@ ) qmc_minus = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'vmc_-e', @@ -166,6 +169,7 @@ updet.size-=1 qmc_plus = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'vmc_+e', diff --git a/nexus/examples/pyscf/01_h2o_hf/scf_template.py b/nexus/examples/pyscf/01_h2o_hf/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/pyscf/02_diamond_hf/scf_template.py b/nexus/examples/pyscf/02_diamond_hf/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/pyscf/H2O/scf_template.py b/nexus/examples/pyscf/H2O/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/pyscf/diamond/dft_template.py b/nexus/examples/pyscf/diamond/dft_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/afqmc_pyscf/01_neon_atom/scf_template.py b/nexus/examples/qmcpack/afqmc_pyscf/01_neon_atom/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/afqmc_pyscf/02_neon_frozen_core/scf_template.py b/nexus/examples/qmcpack/afqmc_pyscf/02_neon_frozen_core/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/afqmc_pyscf/03_carbon_triplet_uhf/scf_template.py b/nexus/examples/qmcpack/afqmc_pyscf/03_carbon_triplet_uhf/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/afqmc_pyscf/06_methane_back_prop/scf_template.py b/nexus/examples/qmcpack/afqmc_pyscf/06_methane_back_prop/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/afqmc_pyscf/07_diamond_2x2x2_supercell/scf_template.py b/nexus/examples/qmcpack/afqmc_pyscf/07_diamond_2x2x2_supercell/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/afqmc_pyscf/08_diamond_2x2x2_kpoint_sym/scf_template.py b/nexus/examples/qmcpack/afqmc_pyscf/08_diamond_2x2x2_kpoint_sym/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py b/nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py index 2f2f769edc..a3183fd384 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py +++ b/nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py @@ -109,6 +109,7 @@ # QMC Optimization opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = '.', job = opt_job, @@ -126,6 +127,7 @@ # QMC VMC/DMC With Optimized Jastrow Parameters qmc = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = '.', job = dmc_job, diff --git a/nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/h2o_ae_hf_vmc.py b/nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/h2o_ae_hf_vmc.py index 557ac02b3b..7e1389c6a4 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/h2o_ae_hf_vmc.py +++ b/nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/h2o_ae_hf_vmc.py @@ -39,6 +39,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = 'h2o_ae_hf', job = job(cores=10), diff --git a/nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/scf_template.py b/nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py b/nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py index e240dd25f7..01b168e712 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py +++ b/nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py @@ -125,6 +125,7 @@ # QMC Optimization opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = '.', job = opt_job, @@ -157,6 +158,7 @@ # QMC VMC/DMC With Optimized Jastrow Parameters qmc = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = '.', job = dmc_job, diff --git a/nexus/examples/qmcpack/rsqmc_misc/O2_qp/o2_selci_vmc_dmc.py b/nexus/examples/qmcpack/rsqmc_misc/O2_qp/o2_selci_vmc_dmc.py index 5d23728d45..f9b067bbc0 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/O2_qp/o2_selci_vmc_dmc.py +++ b/nexus/examples/qmcpack/rsqmc_misc/O2_qp/o2_selci_vmc_dmc.py @@ -88,6 +88,7 @@ # optimize 2-body Jastrow optJ2 = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = 'O_dimer/optJ2', job = qmc_job, @@ -105,6 +106,7 @@ # optimize 3-body Jastrow optJ3 = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = 'O_dimer/optJ3', job = qmc_job, @@ -123,6 +125,7 @@ # run VMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = 'O_dimer/vmc', job = qmc_job, @@ -136,6 +139,7 @@ # run DMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = 'O_dimer/dmc', job = qmc_job, diff --git a/nexus/examples/qmcpack/rsqmc_misc/c20/c20.py b/nexus/examples/qmcpack/rsqmc_misc/c20/c20.py index 590252eca5..298565ba0b 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/c20/c20.py +++ b/nexus/examples/qmcpack/rsqmc_misc/c20/c20.py @@ -83,6 +83,7 @@ # input format selector input_type = 'basic', # qmcpack input parameters + driver = 'legacy', corrections = [], jastrows = [('J1','bspline',8,6), # 1 body bspline jastrow ('J2','bspline',8,8)], # 2 body bspline jastrow @@ -119,6 +120,7 @@ # input format selector input_type = 'basic', # qmcpack input parameters + driver = 'legacy', corrections = [], # no finite size corrections jastrows = [], # overwritten from opt calculations = [ # qmcpack input parameters for qmc diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond/diamond.py b/nexus/examples/qmcpack/rsqmc_misc/diamond/diamond.py index 47b201cbbe..be7f5b97f9 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/diamond/diamond.py +++ b/nexus/examples/qmcpack/rsqmc_misc/diamond/diamond.py @@ -52,6 +52,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = 'diamond/vmc', job = job(cores=16,threads=4,app='qmcpack'), diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond.py b/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond.py index 563aa933f3..dfbccc2b4d 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond.py +++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond.py @@ -120,6 +120,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc_1rdm_noJ', path = 'vmc_1rdm_noJ', job = job(cores=3,app='qmcpack_complex',hours=1), diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond_spin.py b/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond_spin.py index d6dffaf363..70a8d6c848 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond_spin.py +++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond_spin.py @@ -135,6 +135,7 @@ qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc_1rdm_noJ', path = 'vmc_1rdm_noJ', job = job(cores=3,app='qmcpack_complex',hours=1), @@ -157,6 +158,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc_1rdm_down_noJ', path = 'vmc_1rdm_down_noJ', job = job(cores=3,app='qmcpack_complex',hours=1), diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/dft_template.py b/nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/dft_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/diamond_pp_dft_gamma.py b/nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/diamond_pp_dft_gamma.py index fde33f5c0b..384c6a53d5 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/diamond_pp_dft_gamma.py +++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/diamond_pp_dft_gamma.py @@ -51,6 +51,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = 'diamond_pp_dft_gamma', job = job(cores=16), diff --git a/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py index 889a18e0b7..f52d4198c6 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py +++ b/nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py @@ -97,6 +97,7 @@ qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = 'vmc', job = job(cores=3,app='qmcpack_complex',hours=1), diff --git a/nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py b/nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py index c56b2cc0ef..88f3180277 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py +++ b/nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py @@ -94,6 +94,7 @@ ) optJ12 = generate_qmcpack( + driver = 'legacy', identifier = 'optJ12', path = basepath + 'optJ12', job = job(cores=16,threads=4,app='qmcpack'), @@ -116,6 +117,7 @@ J3_rcut = system.structure.rwigner() optJ123 = generate_qmcpack( + driver = 'legacy', identifier = 'optJ123', path = basepath + 'optJ123', job = job(cores=16,threads=4,app='qmcpack'), @@ -182,6 +184,7 @@ # Finally, note that for large numbers of blocks, the stat.h5 file's disk footprint can get considerably large. # This is especially true for dense grids, say spindensity with (300x300x300). qmc = generate_qmcpack( + driver = 'legacy', #skip_submit = True, identifier = 'qmc', path = basepath + 'qmc', diff --git a/nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py b/nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py index 85f05481c3..e32bd72539 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py +++ b/nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py @@ -84,6 +84,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc', @@ -107,6 +108,7 @@ ) qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical', diff --git a/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_excitation_alternatives.py b/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_excitation_alternatives.py index 688fcd500d..e16b05add1 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_excitation_alternatives.py +++ b/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_excitation_alternatives.py @@ -81,6 +81,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = 'diamond/opt', job = job(cores=16,threads=16,app='qmcpack', hours = 1), @@ -108,6 +109,7 @@ ############ Ground State at Gamma ############################################# ################################################################################ qmc_ground = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_ground', @@ -141,6 +143,7 @@ # up channel, gamma vb gamma cb qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_up_g-vb-g-cb', @@ -167,6 +170,7 @@ # up channel, band index qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_up_band-index', @@ -193,6 +197,7 @@ # up channel, energy index qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_up_energy-index', @@ -219,6 +224,7 @@ # up channel, lowest index qmc_optical = generate_qmcpack( + driver = 'legacy', skip_submit = 0, det_format = 'old', identifier = 'vmc', @@ -254,6 +260,7 @@ # triplet, energy index qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_triplet_energy-index', @@ -280,6 +287,7 @@ # triplet, lowest qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_triplet_lowest', @@ -314,6 +322,7 @@ # singlet, energy index qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_singlet_energy-index', @@ -340,6 +349,7 @@ # singlet, lowest qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_optical_singlet_lowest', diff --git a/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_opt_tiling.py b/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_opt_tiling.py index e44833128d..1e28e58ce7 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_opt_tiling.py +++ b/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_opt_tiling.py @@ -96,6 +96,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_opt_tiling', @@ -119,6 +120,7 @@ ) qmc_optical = generate_qmcpack( + driver = 'legacy', det_format = 'old', identifier = 'vmc', path = 'diamond/vmc_opt_tiling_optical', diff --git a/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py b/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py index 935a7536ba..a0646efb8f 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py +++ b/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py @@ -102,6 +102,7 @@ # input format selector input_type = 'basic', # qmcpack input parameters + driver = 'legacy', corrections = [], jastrows = [('J1','bspline',8), # 1 body bspline jastrow ('J2','bspline',8)], # 2 body bspline jastrow @@ -162,6 +163,7 @@ # final dmc run qmc = generate_qmcpack( + driver = 'legacy', # nexus inputs identifier = 'qmc', # identifier/file prefix path = 'graphene/qmc', # directory for dmc run diff --git a/nexus/examples/qmcpack/rsqmc_misc/oxygen_dimer/oxygen_dimer.py b/nexus/examples/qmcpack/rsqmc_misc/oxygen_dimer/oxygen_dimer.py index ab7599d11f..cef7d4e4c5 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/oxygen_dimer/oxygen_dimer.py +++ b/nexus/examples/qmcpack/rsqmc_misc/oxygen_dimer/oxygen_dimer.py @@ -118,6 +118,7 @@ # describe optimization run opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = directory, system = dimer, @@ -133,6 +134,7 @@ # describe DMC run qmc = generate_qmcpack( + driver = 'legacy', identifier = 'qmc', path = directory, system = dimer, diff --git a/nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/h2o_ae_hf_qmc.py b/nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/h2o_ae_hf_qmc.py index 895cb231b3..029d3844ca 100755 --- a/nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/h2o_ae_hf_qmc.py +++ b/nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/h2o_ae_hf_qmc.py @@ -58,6 +58,7 @@ # optimize 2-body Jastrow optJ2 = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'H2O/optJ2', @@ -74,6 +75,7 @@ # optimize 3-body Jastrow optJ3 = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'H2O/optJ3', @@ -88,6 +90,7 @@ # run VMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'H2O/vmc', @@ -102,6 +105,7 @@ # run DMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'dmc', path = 'H2O/dmc', diff --git a/nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/scf_template.py b/nexus/examples/qmcpack/rsqmc_pyscf/01_h2o_hf_qmc/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_gamma.py b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_gamma.py index 7f172d96cd..fc23ae9e2b 100755 --- a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_gamma.py +++ b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_gamma.py @@ -53,6 +53,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'diamond/optJ2', @@ -72,6 +73,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'diamond/vmc', @@ -86,6 +88,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'dmc', path = 'diamond/dmc', diff --git a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg.py b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg.py index 691915b5bc..14191d59d2 100755 --- a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg.py +++ b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg.py @@ -51,6 +51,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'diamond_ta/vmc', diff --git a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg_prim.py b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg_prim.py index 82fd62d005..55459eebfc 100755 --- a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg_prim.py +++ b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_twistavg_prim.py @@ -51,6 +51,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'diamond_ta_prim/vmc', diff --git a/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/scf_template.py b/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/scf_template.py old mode 100644 new mode 100755 diff --git a/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/diamond_lda_vmc.py b/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/diamond_lda_vmc.py index 134f3fb0f7..f59f41396a 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/diamond_lda_vmc.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/diamond_lda_vmc.py @@ -69,6 +69,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'diamond/optJ2', @@ -84,6 +85,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'diamond/vmc', diff --git a/nexus/examples/qmcpack/rsqmc_quantum_espresso/02_diamond_dft_vmc_twistavg/diamond_lda_vmc_twistavg.py b/nexus/examples/qmcpack/rsqmc_quantum_espresso/02_diamond_dft_vmc_twistavg/diamond_lda_vmc_twistavg.py index e42271f56a..14cb4375d6 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_espresso/02_diamond_dft_vmc_twistavg/diamond_lda_vmc_twistavg.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_espresso/02_diamond_dft_vmc_twistavg/diamond_lda_vmc_twistavg.py @@ -69,6 +69,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = 'diamond/optJ2', job = job(cores=16,threads=4,app='qmcpack'), @@ -84,6 +85,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'vmc', path = 'diamond/vmc_twist', job = job(cores=16,threads=2,app='qmcpack'), diff --git a/nexus/examples/qmcpack/rsqmc_quantum_espresso/03_diamond_dft_dmc_textrap/diamond_lda_dmc_textrap.py b/nexus/examples/qmcpack/rsqmc_quantum_espresso/03_diamond_dft_dmc_textrap/diamond_lda_dmc_textrap.py index 45f833520a..60b3e69f7a 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_espresso/03_diamond_dft_dmc_textrap/diamond_lda_dmc_textrap.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_espresso/03_diamond_dft_dmc_textrap/diamond_lda_dmc_textrap.py @@ -69,6 +69,7 @@ ) opt = generate_qmcpack( + driver = 'legacy', identifier = 'opt', path = 'diamond/optJ2', job = job(cores=16,threads=4,app='qmcpack'), @@ -83,6 +84,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', identifier = 'dmc', path = 'diamond/dmc', job = job(cores=16,threads=4,app='qmcpack'), diff --git a/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py b/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py index 0a4bc6cfb4..3aff128351 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py @@ -98,6 +98,7 @@ ) optJ12 = generate_qmcpack( + driver = 'legacy', identifier = 'optJ12', path = basepath + 'optJ12', job = job(cores=16,threads=4,app='qmcpack'), @@ -119,6 +120,7 @@ J3_rcut = system.structure.rwigner() optJ123 = generate_qmcpack( + driver = 'legacy', identifier = 'optJ123', path = basepath + 'optJ123', job = job(cores=16,threads=4,app='qmcpack'), @@ -145,6 +147,7 @@ ) qmc = generate_qmcpack( + driver = 'legacy', #skip_submit = True, identifier = 'qmc', path = basepath + 'qmc', diff --git a/nexus/examples/qmcpack/rsqmc_quantum_package/01_h2o_hf_qmc/h2o_ae_hf_qmc.py b/nexus/examples/qmcpack/rsqmc_quantum_package/01_h2o_hf_qmc/h2o_ae_hf_qmc.py index c1fbbe48fa..b8ef863149 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_package/01_h2o_hf_qmc/h2o_ae_hf_qmc.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_package/01_h2o_hf_qmc/h2o_ae_hf_qmc.py @@ -60,6 +60,7 @@ # optimize 2-body Jastrow optJ2 = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'H2O/optJ2', @@ -79,6 +80,7 @@ # optimize 3-body Jastrow optJ3 = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'H2O/optJ3', @@ -98,6 +100,7 @@ # run VMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'H2O/vmc', @@ -114,6 +117,7 @@ # run DMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'dmc', path = 'H2O/dmc', diff --git a/nexus/examples/qmcpack/rsqmc_quantum_package/02_o2_selci_qmc/o2_selci_vmc_dmc.py b/nexus/examples/qmcpack/rsqmc_quantum_package/02_o2_selci_qmc/o2_selci_vmc_dmc.py index 97b528547a..18058481ee 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_package/02_o2_selci_qmc/o2_selci_vmc_dmc.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_package/02_o2_selci_qmc/o2_selci_vmc_dmc.py @@ -89,6 +89,7 @@ # optimize 2-body Jastrow optJ2 = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'O_dimer/optJ2', @@ -107,6 +108,7 @@ # optimize 3-body Jastrow optJ3 = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'opt', path = 'O_dimer/optJ3', @@ -126,6 +128,7 @@ # run VMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'vmc', path = 'O_dimer/vmc', @@ -142,6 +145,7 @@ # run DMC with QMCPACK qmc = generate_qmcpack( + driver = 'legacy', block = True, identifier = 'dmc', path = 'O_dimer/dmc', diff --git a/nexus/examples/rmg/01_diamond_scf/diamond_scf.py b/nexus/examples/rmg/01_diamond_scf/diamond_scf.py old mode 100644 new mode 100755 From 8bedf9d017f156b7b3569d859eacb315d5635362 Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Tue, 14 Jan 2025 10:15:15 -0500 Subject: [PATCH 2/2] Fix indent and location --- nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py | 2 +- .../04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py b/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py index a0646efb8f..6fe0bf372f 100755 --- a/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py +++ b/nexus/examples/qmcpack/rsqmc_misc/graphene/graphene.py @@ -163,7 +163,6 @@ # final dmc run qmc = generate_qmcpack( - driver = 'legacy', # nexus inputs identifier = 'qmc', # identifier/file prefix path = 'graphene/qmc', # directory for dmc run @@ -173,6 +172,7 @@ # input format selector input_type = 'basic', # qmcpack input parameters + driver = 'legacy', corrections = [], # no finite size corrections jastrows = [], # overwritten from opt calculations = [ # qmcpack input parameters for qmc diff --git a/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py b/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py index 3aff128351..9d7cab7399 100755 --- a/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py +++ b/nexus/examples/qmcpack/rsqmc_quantum_espresso/04_iron_dft_dmc_gcta/iron_ldaU_dmc_gcta.py @@ -147,8 +147,8 @@ ) qmc = generate_qmcpack( - driver = 'legacy', #skip_submit = True, + driver = 'legacy', identifier = 'qmc', path = basepath + 'qmc', job = job(cores=12,threads=4,app='qmcpack_complex'),