csf3:

  hpc:

    parallel_environments:
      smp.pe: [2, 32]

  software:

    gaussian:
      executable_path: "$g09root/g09/g09"
      modules: ["apps/binapps/gaussian/g09d01_em64t"]

    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"]
