diff --git a/internal/tagger/apps/alf.txt b/internal/tagger/apps/alf.txt new file mode 100644 index 0000000..c455f9e --- /dev/null +++ b/internal/tagger/apps/alf.txt @@ -0,0 +1 @@ +alf diff --git a/internal/tagger/apps/caracal.txt b/internal/tagger/apps/caracal.txt new file mode 100644 index 0000000..ed61512 --- /dev/null +++ b/internal/tagger/apps/caracal.txt @@ -0,0 +1,7 @@ +calc_rate +qmdffgen +dynamic +evbopt +explore +black_box +poly_qmdff diff --git a/internal/tagger/apps/chroma.txt b/internal/tagger/apps/chroma.txt new file mode 100644 index 0000000..0e5b50e --- /dev/null +++ b/internal/tagger/apps/chroma.txt @@ -0,0 +1,3 @@ +chroma +qdp +qmp diff --git a/internal/tagger/apps/cp2k.txt b/internal/tagger/apps/cp2k.txt new file mode 100644 index 0000000..1e5341c --- /dev/null +++ b/internal/tagger/apps/cp2k.txt @@ -0,0 +1 @@ +cp2k diff --git a/internal/tagger/apps/cpmd.txt b/internal/tagger/apps/cpmd.txt new file mode 100644 index 0000000..788aa78 --- /dev/null +++ b/internal/tagger/apps/cpmd.txt @@ -0,0 +1 @@ +cpmd diff --git a/internal/tagger/apps/flame.txt b/internal/tagger/apps/flame.txt new file mode 100644 index 0000000..6e13cbf --- /dev/null +++ b/internal/tagger/apps/flame.txt @@ -0,0 +1 @@ +flame diff --git a/internal/tagger/apps/gromacs.txt b/internal/tagger/apps/gromacs.txt index c5d939b..6fe8779 100644 --- a/internal/tagger/apps/gromacs.txt +++ b/internal/tagger/apps/gromacs.txt @@ -1,4 +1,3 @@ -GROMACS gromacs -GMX +gmx mdrun diff --git a/internal/tagger/apps/lammps.txt b/internal/tagger/apps/lammps.txt new file mode 100644 index 0000000..d254f82 --- /dev/null +++ b/internal/tagger/apps/lammps.txt @@ -0,0 +1 @@ +lmp diff --git a/internal/tagger/apps/orca.txt b/internal/tagger/apps/orca.txt new file mode 100644 index 0000000..28f7a1e --- /dev/null +++ b/internal/tagger/apps/orca.txt @@ -0,0 +1 @@ +orca diff --git a/internal/tagger/apps/python.txt b/internal/tagger/apps/python.txt index 7a5c661..29bc0f7 100644 --- a/internal/tagger/apps/python.txt +++ b/internal/tagger/apps/python.txt @@ -1,3 +1,4 @@ python +pip anaconda conda diff --git a/internal/tagger/apps/qe.txt b/internal/tagger/apps/qe.txt new file mode 100644 index 0000000..a1f7106 --- /dev/null +++ b/internal/tagger/apps/qe.txt @@ -0,0 +1,3 @@ +pw +neb +ph diff --git a/internal/tagger/apps/turbomole.txt b/internal/tagger/apps/turbomole.txt new file mode 100644 index 0000000..7d88ab6 --- /dev/null +++ b/internal/tagger/apps/turbomole.txt @@ -0,0 +1,10 @@ +dscf +grad +ridft +rdgrad +ricc2 +statpt +aoforce +escf +egrad +odft diff --git a/internal/tagger/apps/vasp.txt b/internal/tagger/apps/vasp.txt index eec9092..bd537e4 100644 --- a/internal/tagger/apps/vasp.txt +++ b/internal/tagger/apps/vasp.txt @@ -1,2 +1 @@ -VASP vasp diff --git a/internal/tagger/detectApp.go b/internal/tagger/detectApp.go index 9e4bf29..00f8286 100644 --- a/internal/tagger/detectApp.go +++ b/internal/tagger/detectApp.go @@ -111,7 +111,7 @@ func (t *AppTagger) Match(job *schema.Job) { for _, a := range t.apps { tag := a.tag for _, s := range a.strings { - if strings.Contains(jobscript, s) { + if strings.Contains(strings.ToLower(jobscript), s) { if !r.HasTag(id, t.tagType, tag) { r.AddTagOrCreateDirect(id, t.tagType, tag) break out