Merge pull request #5271 from prckent/specify_legacy_drivers

Add driver_version=legacy in test and example inputs
QMCPACK · Jan 8, 2025 · d974888 · d974888
2 parents 6648b7c + b93c5a9
commit d974888
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diff --git a/examples/attic/input.template.xml b/examples/attic/input.template.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="myproject" series="0"/>
+<project id="myproject" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <randmo seed="-1"/> <!-- time-based parallel random seeds -->
   <include href="ptcl.xml"/> <!-- define particlesets: ions and e -->
   <include href="wfs.xml"/>  <!-- define trial wavefunction -->

diff --git a/examples/attic/molecules/li2-sto/li2.xml b/examples/attic/molecules/li2-sto/li2.xml
@@ -5,6 +5,7 @@
       QMC of Li2 molecule using Slater-type Orbitals by Clementi-Rottie, see
       JCP 99, 2865 (1993).  The spin configuration is (3,3).
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <random parallel="true" seed="-1"/>
   <particleset name="e">

diff --git a/examples/attic/sc12_qmc/gr3x3x1/input.xml b/examples/attic/sc12_qmc/gr3x3x1/input.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="ref" series="0"/>
+<project id="ref" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="11"/>
   <wavefunction name="psi0" target="e">
     <determinantset type="bspline" href="lda.pwscf.h5" sort="1" tilematrix="3 0 0 0 3 0 0 0 1" 

diff --git a/examples/attic/sc12_qmc/gr3x3x1/qmc.xml b/examples/attic/sc12_qmc/gr3x3x1/qmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="ref" series="0"/>
+<project id="ref" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="11"/>
   <wavefunction name="psi0" target="e">
     <determinantset type="bspline" href="lda.pwscf.h5" sort="1" tilematrix="3 0 0 0 3 0 0 0 1" 

diff --git a/examples/attic/sc12_qmc/gr4x4x1/input.xml b/examples/attic/sc12_qmc/gr4x4x1/input.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="ref" series="0"/>
+<project id="ref" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="-1"/>
   <wavefunction name="psi0" target="e">
     <determinantset type="bspline" href="lda.pwscf.h5" sort="1" tilematrix="4 0 0 0 4 0 0 0 1" 

diff --git a/examples/attic/sc12_qmc/gr4x4x1/qmc.xml b/examples/attic/sc12_qmc/gr4x4x1/qmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="bench" series="0"/>
+<project id="bench" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="-1"/>
   <wavefunction name="psi0" target="e">
     <determinantset type="bspline" href="lda.pwscf.h5" sort="1" tilematrix="4 0 0 0 4 0 0 0 1" 

diff --git a/examples/attic/sc12_qmc/gr4x4x2/input.xml b/examples/attic/sc12_qmc/gr4x4x2/input.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="bench" series="0"/>
+<project id="bench" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="-1"/>
   <wavefunction name="psi0" target="e">
     <determinantset type="bspline" href="../lda.pwscf.h5" sort="1" 

diff --git a/examples/attic/sc12_qmc/gr4x4x2/qmc.xml b/examples/attic/sc12_qmc/gr4x4x2/qmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="bench" series="0"/>
+<project id="bench" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="-1"/>
   <wavefunction name="psi0" target="e">
     <determinantset type="bspline" href="lda.pwscf.h5" sort="1" 

diff --git a/examples/attic/sc12_qmc/hydrogen/input.xml b/examples/attic/sc12_qmc/hydrogen/input.xml
@@ -1,6 +1,7 @@
 <?xml version="1.0"?>
 <simulation>
   <project id="h.4x4x4" series="0">
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <include href="h.4x4x4.wfs.xml"/>
   <hamiltonian name="h0" type="generic" target="e">

diff --git a/examples/attic/sc12_qmc/hydrogen/qmc.xml b/examples/attic/sc12_qmc/hydrogen/qmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="bench" series="0"/>
+<project id="bench" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="-1"/>
   <include href="h.4x4x4.wfs.xml"/>
   <hamiltonian name="h0" type="generic" target="e">

diff --git a/examples/attic/sc12_qmc/water/input.xml b/examples/attic/sc12_qmc/water/input.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="bench" series="0"/>
+<project id="bench" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="13"/>
   <!--
   <include href="water.8.ptcl.xml"/>

diff --git a/examples/attic/sc12_qmc/water/qmc.xml b/examples/attic/sc12_qmc/water/qmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="bench" series="0"/>
+<project id="bench" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <random seed="13"/>
   <!--
   <include href="water.8.ptcl.xml"/>

diff --git a/examples/attic/solids/heg/heg.vmc.xml b/examples/attic/solids/heg/heg.vmc.xml
@@ -6,6 +6,7 @@
       Sample qmc runs for HEG. See Note 1 and 2 to modify the number of
       particles.
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <!-- set seed to -1 for random seems -->
   <random seed="11"/>

diff --git a/examples/attic/solids/heg/heg_spo.vmc.xml b/examples/attic/solids/heg/heg_spo.vmc.xml
@@ -6,6 +6,7 @@
       Sample qmc runs for HEG. See Note 1 and 2 to modify the number of
       particles.
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <!-- set seed to -1 for random seems -->
   <random seed="11"/>

diff --git a/examples/molecules/H2O/simple-H2O.xml b/examples/molecules/H2O/simple-H2O.xml
@@ -4,6 +4,7 @@
     <application name="qmcapp" role="molecu" class="serial" version="0.2">
       Simple Example of moleculear H2O
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
 
   <particleset name="e">

diff --git a/examples/molecules/He/he_bspline_jastrow.xml b/examples/molecules/He/he_bspline_jastrow.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="He" series="0"/>
+<project id="He" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- Location of atoms -->
 

diff --git a/examples/molecules/He/he_example_wf.xml b/examples/molecules/He/he_example_wf.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="He" series="0"/>
+<project id="He" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- Location of atoms -->
 

diff --git a/examples/molecules/He/he_from_gamess.xml b/examples/molecules/He/he_from_gamess.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="He" series="0"/>
+<project id="He" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- Location of atoms -->
 

diff --git a/examples/molecules/He/he_simple.xml b/examples/molecules/He/he_simple.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="He" series="0"/>
+<project id="He" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- Location of atoms -->
 

diff --git a/examples/molecules/He/he_simple_dmc.xml b/examples/molecules/He/he_simple_dmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="He" series="0"/>
+<project id="He" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- Location of atoms -->
 

diff --git a/examples/molecules/He/he_simple_opt.xml b/examples/molecules/He/he_simple_opt.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="He" series="0"/>
+<project id="He" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- Location of atoms -->
 

diff --git a/examples/solids/rmg-inputs/Diamond2-1x1x1-gamma-ccECP/rmg-Diamond2-1x1x1-gamma-ccECP.vmc.xml b/examples/solids/rmg-inputs/Diamond2-1x1x1-gamma-ccECP/rmg-Diamond2-1x1x1-gamma-ccECP.vmc.xml
@@ -9,7 +9,9 @@ parameters based on the measured energies, variance, and statistics.
 
 -->
   <!--Name and Series number of the project.-->
-  <project id="rmg-Diamond2-1x1x1-gamma-ccECP" series="0"/>
+<project id="rmg-Diamond2-1x1x1-gamma-ccECP" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
   <!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
   <include href="rmg-Diamond2-1x1x1-gamma-ccECP.structure.xml"/>
   <include href="rmg-Diamond2-1x1x1-gamma-ccECP.wfnoj.xml"/>

diff --git a/examples/solids/simple-LiH.xml b/examples/solids/simple-LiH.xml
@@ -4,6 +4,7 @@
     <application name="qmcapp" role="molecu" class="serial" version="0.2">
       Simple Example of solid LiH
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
 
   <random seed="49154"/>

diff --git a/labs/lab1_qmc_statistics/atom/H.xml b/labs/lab1_qmc_statistics/atom/H.xml
@@ -4,6 +4,7 @@
   <application name="qmcapp" role="molecu" class="serial" version="0.2">
       QMC of H atom
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <random seed="-1"/>
   <particleset name="e">

diff --git a/labs/lab1_qmc_statistics/autocorrelation/H.xml b/labs/lab1_qmc_statistics/autocorrelation/H.xml
@@ -4,6 +4,7 @@
   <application name="qmcapp" role="molecu" class="serial" version="0.2">
       QMC of H atom
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <random seed="-1"/>
   <particleset name="e">

diff --git a/labs/lab1_qmc_statistics/blocking/H.xml b/labs/lab1_qmc_statistics/blocking/H.xml
@@ -4,6 +4,7 @@
   <application name="qmcapp" role="molecu" class="serial" version="0.2">
       QMC of H atom
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <random seed="-1"/>
   <particleset name="e">

diff --git a/labs/lab1_qmc_statistics/blocks/H.xml b/labs/lab1_qmc_statistics/blocks/H.xml
@@ -4,6 +4,7 @@
   <application name="qmcapp" role="molecu" class="serial" version="0.2">
       QMC of H atom
     </application>
+    <parameter name="driver_version">legacy</parameter>
   </project>
   <random seed="-1"/>
   <particleset name="e">

diff --git a/labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml b/labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml
@@ -2,6 +2,7 @@
 <simulation>
    <project id="O.q0.dmc" series="0">
       <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+    <parameter name="driver_version">legacy</parameter>
    </project>
 
    <include href="O.q0.ptcl.xml"/>

diff --git a/labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml b/labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml
@@ -4,6 +4,7 @@
    <!-- all output files will be prefixed by "O.q0.opt" -->
    <project id="O.q0.opt" series="0">
       <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+    <parameter name="driver_version">legacy</parameter>
    </project>
 
 

diff --git a/labs/lab3_advanced_molecules/QMCPACK/Generic_Files/optm.xml b/labs/lab3_advanced_molecules/QMCPACK/Generic_Files/optm.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="H2O" series="0"/>
+<project id="H2O" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/QMCPACK/Generic_Files/optm_vmc_dmc.xml b/labs/lab3_advanced_molecules/QMCPACK/Generic_Files/optm_vmc_dmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="H2O" series="0"/>
+<project id="H2O" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/QMCPACK/Generic_Files/vmc_dmc.xml b/labs/lab3_advanced_molecules/QMCPACK/Generic_Files/vmc_dmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="H2O" series="0"/>
+<project id="H2O" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/QMCPACK/SJ/First_Run/NumberWalkers/vmc_dmc.xml b/labs/lab3_advanced_molecules/QMCPACK/SJ/First_Run/NumberWalkers/vmc_dmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="H2O" series="0"/>
+<project id="H2O" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/QMCPACK/SJ/First_Run/Optimize/optm.xml b/labs/lab3_advanced_molecules/QMCPACK/SJ/First_Run/Optimize/optm.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="H2O" series="0"/>
+<project id="H2O" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/QMCPACK/SJ/First_Run/TimeStep/vmc_dmc.xml b/labs/lab3_advanced_molecules/QMCPACK/SJ/First_Run/TimeStep/vmc_dmc.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="H2O" series="0"/>
+<project id="H2O" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/dmc_timestep/dmc_ts.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/dmc_timestep/dmc_ts.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="ts-h2o" series="0"/>
+<project id="ts-h2o" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/dmc_walkers/dmc_walk.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/dmc_walkers/dmc_walk.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="wk-h2o" series="0"/>
+<project id="wk-h2o" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="h2o.ptcl.xml"/>

diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/optm.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/optm.xml
@@ -1,6 +1,8 @@
 <?xml version="1.0"?>
 <simulation>
-  <project id="jopt-h2o" series="0"/>
+<project id="jopt-h2o" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <!-- input from gaussian converter -->
   <include href="ptcl.xml"/>

diff --git a/tests/estimator/acforce/vmc.fast.in.xml b/tests/estimator/acforce/vmc.fast.in.xml
@@ -2,6 +2,7 @@
 <simulation>
    <project id="vmc" series="0">
       <application name="qmcpack" role="molecu" class="serial" version="1.0"/>
+    <parameter name="driver_version">legacy</parameter>
    </project>
    <random seed="1"/>
    <qmcsystem>

diff --git a/tests/estimator/acforce/vmc.legacy.in.xml b/tests/estimator/acforce/vmc.legacy.in.xml
@@ -2,6 +2,7 @@
 <simulation>
    <project id="vmc" series="0">
       <application name="qmcpack" role="molecu" class="serial" version="1.0"/>
+    <parameter name="driver_version">legacy</parameter>
    </project>
    <random seed="1"/>
    <qmcsystem>

diff --git a/tests/estimator/latdev/free/two.xml b/tests/estimator/latdev/free/two.xml
@@ -1,5 +1,7 @@
 <simulation>
-  <project id="mt" series="0"/>
+<project id="mt" series="0">
+  <parameter name="driver_version">legacy</parameter>
+</project>
 
   <qmcsystem>
     <simulationcell>

diff --git a/tests/estimator/latdev/vmc.xml b/tests/estimator/latdev/vmc.xml
@@ -2,6 +2,7 @@
 <simulation>
    <project id="bcc" series="0">
       <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+    <parameter name="driver_version">legacy</parameter>
    </project>
    <qmcsystem>
       <simulationcell>

diff --git a/tests/estimator/skinetic/vmc.xml b/tests/estimator/skinetic/vmc.xml
@@ -2,6 +2,7 @@
 <simulation>
    <project id="bcc" series="0">
       <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+    <parameter name="driver_version">legacy</parameter>
    </project>
    <qmcsystem>
       <simulationcell>