How to use the qcengine.get_program function in qcengine

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github MolSSI / QCEngine / qcengine / View on Github external
def is_program_new_enough(program, version_feature_introduced):
    """Returns True if `program` registered in QCEngine, locatable in
    environment, has parseable version, and that version in normalized
    form is equal to or later than `version_feature_introduced`.

    if program not in qcng.list_available_programs():
        return False
    candidate_version = qcng.get_program(program).get_version()

    return parse_version(candidate_version) >= parse_version(version_feature_introduced)
github MolSSI / QCFractal / qcfractal / queue / View on Github external
# Server response/stale job handling
        self.server_error_retries = server_error_retries
        self.stale_update_limit = stale_update_limit
        self._stale_updates_tracked = 0
        self._stale_payload_tracking = []
        self.n_stale_jobs = 0

        # QCEngine data
        self.available_programs = qcng.list_available_programs()
        self.available_procedures = qcng.list_available_procedures()

        # Display a warning if there are non-node-parallel programs and >1 node_per_task
        if self.nodes_per_task > 1:
            for name in self.available_programs:
                program = qcng.get_program(name)
                if not program.node_parallel:
                        "Program {} is not node parallel," " but manager will use >1 node per task".format(name)

        # Print out configuration"QueueManager:")"    Version:         {}\n".format(get_information("version")))

        if self.verbose:
  "    Name Information:")
  "        Cluster:     {}".format(self.name_data["cluster"]))
  "        Hostname:    {}".format(self.name_data["hostname"]))
  "        UUID:        {}\n".format(self.name_data["uuid"]))"    Queue Adapter:")
github MolSSI / QCEngine / qcengine / View on Github external
def info_programs():  # lgtm: [py/similar-function]
        print(">>> Program information")
        all_progs = list_all_programs()
        avail_progs = list_available_programs()
        print("Available programs:")
        for prog_name in sorted(avail_progs):
            version = get_program(prog_name).get_version()
            if version is None:
                version = "???"
            print(f"{prog_name + ':':12} v{version}")

        print("Other supported programs:")
        print(" ".join(sorted(all_progs - avail_progs)))
            """If you think available programs are missing, query for details: `python -c "import qcengine as qcng; qcng.get_program('')"`"""