diff --git a/docs/examples/mopac_pbs.toml b/docs/examples/mopac_pbs.toml
index 1dee75f9..f164caab 100644
--- a/docs/examples/mopac_pbs.toml
+++ b/docs/examples/mopac_pbs.toml
@@ -16,10 +16,10 @@ coord_type = "norm"
template = "scfcrt=1.D-21 aux(precision=14 comp xp xs xw) PM6 THREADS=1"
queue_template = """
#!/bin/sh
-#PBS -N {{.basename}}
+#PBS -N {{{{.basename}}}}
#PBS -S /bin/bash
#PBS -j oe
-#PBS -o pts/{{.basename}}.out
+#PBS -o pts/{{{{.basename}}}}.out
#PBS -W umask=022
#PBS -l walltime=100:00:00
#PBS -l cput=100:00:00
@@ -31,10 +31,11 @@ module load openpbs
export WORKDIR=$PBS_O_WORKDIR
export TMPDIR=/tmp/$USER/$PBS_JOBID
-export MOPAC_PATH=/ddnlus/r2518/Packages/mopac/build/mopac
+export MOPAC_CMD=/ddnlus/r2518/Packages/mopac/build/mopac
export LD_LIBRARY_PATH=/ddnlus/r2518/Packages/mopac/build
cd $WORKDIR
mkdir -p $TMPDIR
+trap 'rm -rf $TMPDIR' EXIT
"""
program = "mopac"
queue = "slurm"
diff --git a/docs/index.html b/docs/index.html
index edb93aef..7b44602b 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -100,13 +100,25 @@ Table of Contents
Derivative Types
Checkpoints
@@ -194,10 +206,10 @@
updated CFOUR_CMD value.
-
-
-
-
+
+
+
+ geometry = """
+O
+H 1 OH
+H 1 OH 2 HOH
+
+OH = 1.0
+HOH = 109.5
+"""
+optimize = true
+charge = 0
+step_size = 0.005
+sleep_int = 2
+job_limit = 2048
+chunk_size = 1
+coord_type = "norm"
+template = "scfcrt=1.D-21 aux(precision=14 comp xp xs xw) PM6 THREADS=1"
+queue_template = """
+#!/bin/sh
+#PBS -N {{.basename}}
+#PBS -S /bin/bash
+#PBS -j oe
+#PBS -o pts/{{.basename}}.out
+#PBS -W umask=022
+#PBS -l walltime=100:00:00
+#PBS -l cput=100:00:00
+#PBS -l ncpus=1
+#PBS -l mem=16gb
+#PBS -q workq
+
+module load openpbs
+
+export WORKDIR=$PBS_O_WORKDIR
+export TMPDIR=/tmp/$USER/$PBS_JOBID
+export MOPAC_CMD=/ddnlus/r2518/Packages/mopac/build/mopac
+export LD_LIBRARY_PATH=/ddnlus/r2518/Packages/mopac/build
+cd $WORKDIR
+mkdir -p $TMPDIR
+"""
+program = "mopac"
+queue = "slurm"
+findiff = true
+check_int = 0
+
+
+
+
+
+
+
+
+
-
+
+
+
+
+
-
+
+
+
+
diff --git a/docs/template.html b/docs/template.html
index 4994947a..9fc04df3 100644
--- a/docs/template.html
+++ b/docs/template.html
@@ -844,16 +844,33 @@ Table of Contents
updated CFOUR_CMD value.
- head5(MOPAC)
- head5(Molpro)
- head5(CFOUR)
- head5(DFTB+)
+
+
+ head5(MOPAC )
+ code_block(examples/mopac_pbs.toml)
+
+ head5(Molpro )
+ code_block(examples/molpro_pbs.toml)
+
+ head5(CFOUR )
+ code_block(examples/cfour_pbs.toml)
+
+ head5(DFTB+ )
+ code_block(examples/dftb_pbs.toml)
head4(Slurm)
-
+
+ head5(MOPAC )
+ head5(Molpro )
+ head5(CFOUR )
+ head5(DFTB+ )
head4(Local)
-
+ head5(MOPAC )
+ head5(Molpro )
+ head5(CFOUR )
+ head5(DFTB+ )
head3(Derivative Types)
diff --git a/docs/toc.awk b/docs/toc.awk
index fd02d7d4..42298502 100755
--- a/docs/toc.awk
+++ b/docs/toc.awk
@@ -2,7 +2,7 @@
function make_id(s, ret) {
ret = tolower(s)
- gsub(/ +/, "-", ret)
+ gsub(/ /, "-", ret)
return ret
}
diff --git a/docs/toc.html b/docs/toc.html
index 03d0d6b6..77b70158 100644
--- a/docs/toc.html
+++ b/docs/toc.html
@@ -33,13 +33,25 @@
Derivative Types
Checkpoints