From 3d6dca938654250c2d50b9783a394cb8b686eae2 Mon Sep 17 00:00:00 2001
From: Jan Eitzinger <jan@moebiusband.org>
Date: Fri, 6 Jun 2025 16:04:37 +0200
Subject: [PATCH] Add more apps for tagger

---
 internal/tagger/apps/alf.txt       |  1 +
 internal/tagger/apps/caracal.txt   |  7 +++++++
 internal/tagger/apps/chroma.txt    |  3 +++
 internal/tagger/apps/cp2k.txt      |  1 +
 internal/tagger/apps/cpmd.txt      |  1 +
 internal/tagger/apps/flame.txt     |  1 +
 internal/tagger/apps/gromacs.txt   |  3 +--
 internal/tagger/apps/lammps.txt    |  1 +
 internal/tagger/apps/orca.txt      |  1 +
 internal/tagger/apps/python.txt    |  1 +
 internal/tagger/apps/qe.txt        |  3 +++
 internal/tagger/apps/turbomole.txt | 10 ++++++++++
 internal/tagger/apps/vasp.txt      |  1 -
 internal/tagger/detectApp.go       |  2 +-
 14 files changed, 32 insertions(+), 4 deletions(-)
 create mode 100644 internal/tagger/apps/alf.txt
 create mode 100644 internal/tagger/apps/caracal.txt
 create mode 100644 internal/tagger/apps/chroma.txt
 create mode 100644 internal/tagger/apps/cp2k.txt
 create mode 100644 internal/tagger/apps/cpmd.txt
 create mode 100644 internal/tagger/apps/flame.txt
 create mode 100644 internal/tagger/apps/lammps.txt
 create mode 100644 internal/tagger/apps/orca.txt
 create mode 100644 internal/tagger/apps/qe.txt
 create mode 100644 internal/tagger/apps/turbomole.txt

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