Bug fixes for the optimization and scan modules of MAPLE

.gitignore

@@ -167,8 +167,14 @@ cython_debug/
 /.claude/
 /claude/
 .worktrees/
+/AGENTS.md
+/CLAUDE.md
 
 # MD example outputs (large run data)
 example/md/**/*.out
 example/md/**/*.dat
 example/md/**/*.xyz
+
+# Local automation/session artifacts
+/.omc/
+/docs/

README.md

@@ -101,6 +101,16 @@ H    0.802   0.842   1.742
 | `#scan(method=lbfgs)` | PES scan |
 | `#md(ensemble=nvt,mdp=nvt.mdp)` | Molecular dynamics |
 
+### UMA Options
+
+`#model=uma(...)` accepts the following keys (all optional):
+
+| Key | Values | Default | Notes |
+|-----|--------|---------|-------|
+| `size` | `uma-s-1p1`, `uma-s-1p2`, `uma-m-1p1` | `uma-s-1p1` | Checkpoint variant |
+| `task` | `omol`, `omat`, `oc20`, `odac`, `omc`, `oc22`, `oc25` | inferred from PBC | `omol` for molecules, `omat` for periodic |
+| `inference` | `default`, `turbo` | `default` | `turbo` accelerates fixed-composition GPU workloads (NEB / TS / freq); ignored on CPU |
+
 ### Coordinates
 
 Inline coordinates:

example/opt/lbfgs/pbc_cu.inp

@@ -3,4 +3,4 @@
 #device=gpu0
 #pbc(18.19160,18.19160,24.90230,90,90,120)
 
-XYZ 0 1 /home/user/software/MAPLE/example/opt/lbfgs/pbc_cu.xyz
+XYZ 0 1 pbc_cu.xyz

example/scan/C18.out

@@ -2370,7 +2370,7 @@ Energy:                -1371.493168
 
 ======================================================================
 Scan completed! Total points: 51Results saved to: /home/user/software/MAPLE/example/scan/C18_scan_final.xyz
-Energy range: -1371.556785 to -1371.492113 eV
+Energy range: -1371.556785 to -1371.492113 Hartree
 
 
 

example/scan/cg/butane_torsion.inp

@@ -0,0 +1,20 @@
+#model=aimnet2nse
+#scan(method=cg,mode=relaxed)
+#device=gpu0
+
+C     -0.52081539     1.11161504    -0.13989751
+C      0.59078300     0.29318923    -0.77842290
+C      1.32746823    -0.60957381     0.21152861
+C      0.45259197    -1.70775275     0.79614860
+H     -0.94949784     1.80049876    -0.87488523
+H     -1.32977057     0.47261032     0.22606643
+H     -0.14081339     1.70426027     0.69821742
+H      1.31638081     0.98145785    -1.22807656
+H      0.17655991    -0.30881448    -1.59557540
+H      1.74762224    -0.00673639     1.02502995
+H      2.17359552    -1.07649793    -0.30658812
+H      1.05410451    -2.37229845     1.42471640
+H     -0.00260239    -2.31098551     0.00433108
+H     -0.34575942    -1.29510299     1.41986360
+
+S 1 2 3 4 5.0 72