diff --git a/modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua b/modules/m3/applications/q-chem/6.4.0.lua similarity index 63% rename from modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua rename to modules/m3/applications/q-chem/6.4.0.lua index f9e4668f..4ce30ddb 100644 --- a/modules/m3/applications/testing/qchem/shared_memory/7.0.0b.lua +++ b/modules/m3/applications/q-chem/6.4.0.lua @@ -1,13 +1,15 @@ 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') +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: 7.0.0b +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 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