Add PIMD

PIMD/form.yml.erb

@@ -0,0 +1,16 @@
+<%
+  require '/var/www/ood/apps/sys/ondemand_fugaku/misc/utils.rb'
+  # spack versions pimd -s
+  versions = ["2.6.1-qe6.3", "2.6.1-cp2k", "2.6.1-aenet"]
+  binaries = ["calc.x", "convert_charmm.x", "convert_tinker.x", "gau.x", "pimd.mpi.x", "pimd.x", "polymers.x", "prep_best.x", "prep_liquid.x", "run_molpro.x"]
+%>
+---
+title: PIMD
+form:
+<%= form_queue("fugaku_small") %>
+<%= form_working_dir() %>
+<%= form_version(versions) %>
+<%= form_select("executable", "Executable file", binaries, "pimd.mpi.x") %>
+<%= form_email(false) %>
+attributes:
+<%= form_attr() %>

PIMD/manifest.yml

@@ -0,0 +1,9 @@
+---
+name: Mol-PIMD
+category: Batch Jobs
+subcategory: Molecular Dynamics
+role: batch_connect
+description: |
+  [PIMD](https://ccse.jaea.go.jp/software/PIMD/index.jp.html) is an open-source software for parallel molecular simulations.
+tile:
+  sub_caption: |

PIMD/submit.yml.erb

@@ -0,0 +1,21 @@
+<%
+  require '/var/www/ood/apps/sys/ondemand_fugaku/misc/utils.rb'
+
+  added_fugaku_queues = submit_added_fugaku_queues()
+  hours = submit_hours(queue, fugaku_small_hours, fugaku_spot_small_hours, NOT_USED, NOT_USED, fugaku_cd_portal_hours, fugaku_pt_hours, NOT_USED, NOT_USED, NOT_USED)
+  nodes = submit_nodes(queue, fugaku_small_nodes, NOT_USED, fugaku_cd_portal_nodes, fugaku_pt_nodes)
+  procs = submit_procs(queue, fugaku_small_procs, NOT_USED, fugaku_cd_portal_procs, fugaku_pt_procs)
+%>
+---
+script:
+<%= submit_job_name("ood_pimd") %>
+<%= submit_queue_name(queue) %>
+<%= submit_email(email, false) %>
+<%= submit_native(queue, hours, nodes, procs, NOT_USED, NOT_USED, fugaku_group, fugaku_mode, fugaku_statistical_info, working_dir, NOT_USED, added_fugaku_queues, NOT_USED) %>
+batch_connect:
+  template: "basic"
+  script_wrapper: |
+    <%= submit_env(fugaku_threads, "pimd", version) %>
+
+    cd "<%= working_dir %>"
+    mpiexec <%= executable %>

docs/index.html

@@ -63,7 +63,7 @@ <h2><a id="batch" name="batch">Batch Jobs</a></h2>
           <tr><td>Computer Aided Engineering</td><td>FDS, FFVHC-ACE, FrontFlow (blue/X), FrontISTR, OpenFOAM (Foundation/OpenCFD)</td></tr>
           <tr><td>Condensed Matter Physics</td><td>ALAMODE, AkaiKKR, H&Phi;, mVMC, OpenMX, PHASE/0, Quantum Espresso, SALMON</td></tr>
 	  <tr><td>Experimental Data Processing</td><td>KIERTÄÄ</td></tr>
-          <tr><td>Molecular Dynamics</td><td>GENESIS, GROMACS, LAMMPS, MODYLAS</td></tr>
+          <tr><td>Molecular Dynamics</td><td>GENESIS, GROMACS, LAMMPS, MODYLAS, PIMD</td></tr>
           <tr><td>Quantum Chemistry</td><td>ABINIT-MP, Gaussian, NTChem, SMASH</td></tr>
           <tr><td>Quantum Simulation</td><td>braket</td></tr>
         </table>

docs/index_ja.html

@@ -60,7 +60,7 @@ <h2><a id="batch" name="batch">Batch Jobs</a></h2>
 	  <tr><td>Computer Aided Engineering</td><td>FDS, FFVHC-ACE, FrontFlow (blue/X), FrontISTR, OpenFOAM (Foundation/OpenCFD)</td></tr>
 	  <tr><td>Condensed Matter Physics</td><td>ALAMODE, AkaiKKR, H&Phi; mVMC, OpenMX, PHASE/0, Quantum Espresso, SALMON</td></tr>
 	  <tr><td>Experimental Data Processing</td><td>KIERTÄÄ</td></tr>
-	  <tr><td>Molecular Dynamics</td><td>GENESIS, GROMACS, LAMMPS, MODYLAS</td></tr>
+	  <tr><td>Molecular Dynamics</td><td>GENESIS, GROMACS, LAMMPS, MODYLAS, PIMD</td></tr>
 	  <tr><td>Quantum Chemistry</td><td>ABINIT-MP, Gaussian, NTChem, SMASH</td></tr>
 	  <tr><td>Quantum Simulation</td><td>braket</td></tr>
         </table>