From 7c4a285a19474f38856fb9b30cacfc5679c30513 Mon Sep 17 00:00:00 2001
From: Ethan Sloan <ethanjohnsloan@gmail.com>
Date: Thu, 6 Aug 2026 12:55:20 -0700
Subject: [PATCH] Added test for OpenMolcas

---
 validation_tests/openmolcas/005.input  | 68 ++++++++++++++++++++++++++
 validation_tests/openmolcas/README.md  |  1 +
 validation_tests/openmolcas/clean.sh   |  4 ++
 validation_tests/openmolcas/compile.sh |  4 ++
 validation_tests/openmolcas/run.sh     |  6 +++
 validation_tests/openmolcas/setup.sh   |  5 ++
 6 files changed, 88 insertions(+)
 create mode 100644 validation_tests/openmolcas/005.input
 create mode 100644 validation_tests/openmolcas/README.md
 create mode 100755 validation_tests/openmolcas/clean.sh
 create mode 100755 validation_tests/openmolcas/compile.sh
 create mode 100755 validation_tests/openmolcas/run.sh
 create mode 100755 validation_tests/openmolcas/setup.sh

diff --git a/validation_tests/openmolcas/005.input b/validation_tests/openmolcas/005.input
new file mode 100644
index 00000000..07432796
--- /dev/null
+++ b/validation_tests/openmolcas/005.input
@@ -0,0 +1,68 @@
+*-------------------------------------------------------------------------------
+* Molecule: H2O
+* Basis: ano-s 3s2p1d/2s1p
+* Symmetry: C2v
+* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF
+* Responsible person: P.-O. Widmark 041227
+* Comments: Geometry optimization with CASPT2_GRAD
+*-------------------------------------------------------------------------------
+>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
+ &SEWARD &END
+Symmetry
+x y
+Basis set
+H.ANO-L-MB
+H1             -0.83485   0.00000  -0.54410 angstrom
+End of basis
+Basis set
+O.ANO-L-MB
+O               0.00000   0.00000   0.14286 angstrom
+End of basis
+NoCD
+End of input
+*-------------------------------------------------------------------------------
+>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
+ &SCF &END
+Title
+Water
+OCCUPIED
+ 3 1 1 0
+End of Input
+>>>>>>>>>  endif <<<<<<<<<<<<<<<<<<<<<<<<
+*-------------------------------------------------------------------------------
+ &RASSCF &END
+Title
+water
+NACTEL
+ 8 0 0
+Inactive
+ 1 0 0 0
+Ras2
+ 3 2 1 0
+Symmetry
+ 1
+Spin
+ 1
+ITER
+100 100
+FileOrb
+  SCFORB
+End of Input
+*-------------------------------------------------------------------------------
+ &CASPT2 &End
+MaxIterations
+20
+IPEA
+0.0
+PROPerties
+End of Input
+*-------------------------------------------------------------------------------
+ &Alaska &End
+End of Input
+*-------------------------------------------------------------------------------
+ &SLAPAF &END
+Iterations
+10
+End of input
+>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+*-------------------------------------------------------------------------------
diff --git a/validation_tests/openmolcas/README.md b/validation_tests/openmolcas/README.md
new file mode 100644
index 00000000..d2aa5907
--- /dev/null
+++ b/validation_tests/openmolcas/README.md
@@ -0,0 +1 @@
+Example taken from https://gitlab.com/Molcas/OpenMolcas/-/blob/master/test/standard/005.input?ref_type=heads. For more information about OpenMolcas, see https://gitlab.com/Molcas/OpenMolcas/-/tree/master?ref_type=heads.
diff --git a/validation_tests/openmolcas/clean.sh b/validation_tests/openmolcas/clean.sh
new file mode 100755
index 00000000..df0dd814
--- /dev/null
+++ b/validation_tests/openmolcas/clean.sh
@@ -0,0 +1,4 @@
+#!/bin/bash -e
+set -x
+rm -f 005.caspt2.molden 005.guessorb.molden 005.Pt2Orb 005.scf.h5 005.status 005.err 005.GssOrb 005.LprOrb 005.RasOrb 005.rasscf.h5 005.scf.molden 005.slapaf.h5 005.structure xmldump 005.geo.molden 005.guessorb.h5 005.log 005.Opt.xyz 005.RasOrb.1 005.rasscf.molden 005.ScfOrb 005.SpdOrb.1
+
diff --git a/validation_tests/openmolcas/compile.sh b/validation_tests/openmolcas/compile.sh
new file mode 100755
index 00000000..41a9e5c4
--- /dev/null
+++ b/validation_tests/openmolcas/compile.sh
@@ -0,0 +1,4 @@
+#!/bin/bash -e
+
+echo "No compilation needed!"
+
diff --git a/validation_tests/openmolcas/run.sh b/validation_tests/openmolcas/run.sh
new file mode 100755
index 00000000..24179d0b
--- /dev/null
+++ b/validation_tests/openmolcas/run.sh
@@ -0,0 +1,6 @@
+#!/bin/bash -e
+. ./setup.sh
+set -x
+export OMP_NUM_THREADS=1
+pymolcas 005.input -f
+grep -e "Happy landing!" 005.log
diff --git a/validation_tests/openmolcas/setup.sh b/validation_tests/openmolcas/setup.sh
new file mode 100755
index 00000000..501bf8c9
--- /dev/null
+++ b/validation_tests/openmolcas/setup.sh
@@ -0,0 +1,5 @@
+#!/bin/bash -e
+. ../../setup.sh
+THISDIR=`basename "$PWD"`
+spackLoadUnique $THISDIR
+