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ichor_config.yaml
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/
ichor_config.yaml
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csf3:
hpc:
parallel_environments:
amd.pe: [2, 32]
software:
gaussian:
executable_path: "$g16root/g16/g16"
modules: ["apps/binapps/gaussian/g16c01_em64t_detectcpu"]
aimall:
executable_path: "~/AIMAll/aimqb.ish"
amber:
modules: ["apps/intel-17.0/amber/18-at19-may2019"]
executable_path: sander
cp2k:
executable_path: cp2k.ssmp
modules: ["apps/binapps/cp2k/6.1.0"]
data_path: "/opt/apps/apps/intel-17.0/cp2k/6.1.0/data"
dlpoly:
modules: ["compilers/intel/18.0.3"]
orca:
executable_path: $ORCA_HOME/orca
modules: ["apps/binapps/orca/5.0.3"]
pandora:
modules: ["mpi/intel-18.0/openmpi/4.0.1"]
# likely not needed
python:
modules: ["apps/anaconda3/5.2.0/bin"]
tyche:
modules: ["compilers/intel/18.0.3"]
csf4:
hpc:
parallel_environments:
serial: [1, 1]
multicore: [2, 32]
software:
aimall:
executable_path: "~/AIMAll/aimqb.ish"
gaussian:
executable_path: "$g16root/g16/g16"
modules: ["gaussian/g16c01_em64t_detectcpu"]
amber:
modules: ["amber/20.12-iomkl-2020.02-ambertools-21.12"]
executable_path: sander
cp2k:
executable_path: cp2k.popt
modules: [cp2k/6.1-iomkl-2020.02]
data_path: "/opt/software/RI/apps/CP2K/6.1-iomkl-2020.02/data"
dlpoly:
modules: ["iomkl/2020.02"]
orca:
executable_path: orca
modules: ["orca/5.0.4-gompi-2021a"]
pandora:
modules: ["iomkl/2020.02"]
python:
modules: ["anaconda3/2020.07"]
tyche:
modules: ["iomkl/2020.02"]
ffluxlab:
hpc:
parallel_environments:
smp: [2, 44]
software:
aimall:
executable_path: aimall
modules: ["apps/aimall/19.02.13"]
gaussian:
executable_path: g09
modules: ["apps/gaussian/g09"]
amber:
modules: ["apps/amber/18-at19"]
cp2k:
modules: ["apps/cp2k/6.1.0"]
data_path: "/home/modules/apps/cp2k/6.1.0/data"
dlpoly:
modules: ["mpi/intel/18.0.3"]
pandora:
modules: ["compilers/intel/18.0.3", "libs/python/pyscf/1.7.4"]
python:
modules: ["apps/anaconda3/3.7.6"]
tyche:
modules: ["compilers/intel/18.0.3"]