adding capabilities flag

.gitignore

+### IPythonNotebook template
+# Temporary data
+.ipynb_checkpoints/
+### Python template
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+
+env/
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+*.egg-info/
+.installed.cfg
+*.egg
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*,cover
+.hypothesis/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+
+# Flask instance folder
+instance/
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# IPython Notebook
+.ipynb_checkpoints
+
+# pyenv
+.python-version
+
+# celery beat schedule file
+celerybeat-schedule
+
+# dotenv
+.env
+
+# virtualenv
+venv/
+ENV/
+
+# Spyder project settings
+.spyderproject
+
+# Rope project settings
+.ropeproject
+
+### CMake template
+CMakeCache.txt
+CMakeFiles
+CMakeScripts
+Makefile
+cmake_install.cmake
+install_manifest.txt
+### C template
+# Object files
+*.o
+*.ko
+*.obj
+*.elf
+
+# Precompiled Headers
+*.gch
+*.pch
+
+# Libraries
+*.lib
+*.a
+*.la
+*.lo
+
+# Shared objects (inc. Windows DLLs)
+*.dll
+*.so.*
+*.dylib
+
+# Executables
+*.exe
+*.out
+*.app
+*.i*86
+*.x86_64
+*.hex
+
+# Debug files
+*.dSYM/
+### C++ template
+# Compiled Object files
+*.slo
+
+
+# Fortran module files
+*.mod
+
+# Compiled Static libraries
+*.lai
+
+*.x
+*.pyc
+a.out
+.idea/
+.svn/
+
+.hg/
+*.d
+*.png
+*_0*
+*.gz
+*.eps
+GPATH
+GTAGS
+GRTAGS
+*.s
+*.ii
+
+# emacs
+*~
+\#*\#
+.\#*

CADES/ABINIT/abinit_job.pbs

@@ -4,7 +4,7 @@
 #PBS -M your_email
 #PBS -N abinit_t23
 #PBS -q batch
-#PBS -l nodes=1:ppn=32
+#PBS -l nodes=1:ppn=32:hw32
 #PBS -l walltime=4:00:00
 #PBS -W group_list=cades-cnms
 #PBS -l qos=condo

CADES/ESPRESSO/espresso_job.pbs

@@ -4,7 +4,7 @@
 #PBS -M your_email@ornl.gov
 #PBS -N NiO110_bulk
 #PBS -q batch
-#PBS -l nodes=2:ppn=32
+#PBS -l nodes=2:ppn=32:hw32
 #PBS -l walltime=00:30:00
 #PBS -W group_list=cades-cnms
 #PBS -l qos=condo

CADES/LAMMPS/micelle/lammps_job.pbs

@@ -4,7 +4,7 @@
 #PBS -M youremail@ornl.gov
 #PBS -N sample_job
 #PBS -q batch
-#PBS -l nodes=1:ppn=32
+#PBS -l nodes=1:ppn=32:hw32
 #PBS -l walltime=0:10:00
 #PBS -l naccesspolicy=singlejob
 #PBS -W group_list=cades-cnms

CADES/LAMMPS/micelle/lammps_job.pbs~

-#!/bin/bash
-#PBS -S /bin/bash
-#PBS -m be
-#PBS -M youremail@ornl.gov
-#PBS -N sample_job
-#PBS -q batch
-#PBS -l nodes=2:ppn=32
-#PBS -l walltime=4:00:00
-#PBS -l naccesspolicy=singlejob
-#PBS -W group_list=cades-cnms
-#PBS -l qos=condo
-
-export OMP_NUM_THREADS=1
-
-cd $PBS_O_WORKDIR
-
-#this can be useful to see from outside shells
-cat $PBS_NODEFILE >pbs_nodefile
-
-
-#VASP runs including significant communication especially for SCALAPACK run
-#slower than they should.  Refrain from using more than ~1 cpu per atom
-#past 64 or 128 cores LSCALAPACK=.FALSE.
-module load env/cades-cnms
-module load vasp
-
-mpirun -v --report-bindings ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out

CADES/LAMMPS/micelle/pbs_nodefile

-or-pbs-c72.ornl.gov
-or-pbs-c72.ornl.gov
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-or-pbs-c72.ornl.gov

CADES/VASP/vasp_job.pbs

@@ -4,7 +4,7 @@
 #PBS -M youremail@ornl.gov
 #PBS -N sample_job
 #PBS -q batch
-#PBS -l nodes=2:ppn=32
+#PBS -l nodes=2:ppn=32:hw32
 #PBS -l walltime=4:00:00
 #PBS -l naccesspolicy=singlejob
 #PBS -W group_list=cades-cnms

CADES/VASP_OneJob_Parallel_Runs/vasp_batched.pbs

@@ -4,7 +4,7 @@
 #PBS -M youremail@ornl.gov
 #PBS -N sample_job
 #PBS -q batch
-#PBS -l nodes=2:ppn=32
+#PBS -l nodes=2:ppn=32:hw32
 #PBS -l walltime=00:10:00
 #PBS -l naccesspolicy=singlejob
 #PBS -W group_list=cades-cnms