From 89b0767e2e797baed3474a0019964e27cd5a775f Mon Sep 17 00:00:00 2001 From: John LaGrone Date: Wed, 30 Sep 2026 09:27:15 -0500 Subject: [PATCH 1/2] remove testing qchem --- .../m3/applications/testing/qchem/mpi/7.0.0b.lua | 16 ---------------- .../testing/qchem/shared_memory/7.0.0b.lua | 13 ------------- 2 files changed, 29 deletions(-) delete mode 100644 modules/m3/applications/testing/qchem/mpi/7.0.0b.lua delete mode 100644 modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua diff --git a/modules/m3/applications/testing/qchem/mpi/7.0.0b.lua b/modules/m3/applications/testing/qchem/mpi/7.0.0b.lua deleted file mode 100644 index 3f16f453..00000000 --- a/modules/m3/applications/testing/qchem/mpi/7.0.0b.lua +++ /dev/null @@ -1,16 +0,0 @@ -whatis("Q-Chem") -family("qchem") - -always_load('gcc/15.2.0', 'hpc-x/2.26.0') - -local scratch_dir = os.getenv("SCRATCH") -setenv("QCSCRATCH", scratch_dir) -setenv("QCMPIRUN", "/hpc/sys/apps/slurm/current/bin/srun") -source_sh('bash', '/hpc/m3/apps/q-chem/7.0.0b/cluster/qcenv.sh') - -help([[Name: Q-Chem -Version: 7.0.0b -Website: https://www.q-chem.com/ - -Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra. -]]) \ No newline at end of file diff --git a/modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua b/modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua deleted file mode 100644 index f9e4668f..00000000 --- a/modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua +++ /dev/null @@ -1,13 +0,0 @@ -whatis("Q-Chem") -family("qchem") - -local scratch_dir = os.getenv("SCRATCH") -setenv("QCSCRATCH", scratch_dir) -source_sh('bash', '/hpc/m3/apps/q-chem/7.0.0b/shared_memory/qcenv.sh') - -help([[Name: Q-Chem -Version: 7.0.0b -Website: https://www.q-chem.com/ - -Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra. -]]) \ No newline at end of file From 76d4b34ab2b09891ac6f8a9f4128a29ed3c66b56 Mon Sep 17 00:00:00 2001 From: John LaGrone Date: Wed, 30 Sep 2026 09:36:33 -0500 Subject: [PATCH 2/2] add qchem 6.4.0 --- modules/m3/applications/q-chem/6.4.0.lua | 15 +++++++++++++++ 1 file changed, 15 insertions(+) create mode 100644 modules/m3/applications/q-chem/6.4.0.lua diff --git a/modules/m3/applications/q-chem/6.4.0.lua b/modules/m3/applications/q-chem/6.4.0.lua new file mode 100644 index 00000000..4ce30ddb --- /dev/null +++ b/modules/m3/applications/q-chem/6.4.0.lua @@ -0,0 +1,15 @@ +whatis("Q-Chem") +family("qchem") + +local scratch = os.getenv("SCRATCH") +setenv("QCSCRATCH", scratch) + +source_sh('bash', '/hpc/m3/apps/q-chem/6.4.0/qcenv.sh') + +help([[Name: Q-Chem +Version: 6.4.0 +Website: https://www.q-chem.com/ +License Owners: Devin Matthews + +Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra. +]]) \ No newline at end of file