schrodinger.autoinstall.misc module

class schrodinger.autoinstall.misc.OperatingSystem

Bases: Enum

An enumeration for supported operating systems.

UBUNTU = 'ubuntu'
ROCKY = 'rocky'
RHEL = 'rhel'
FEDORA = 'fedora'
UNSUPPORTED = 1
classmethod from_string(os_id_str: str)

Determines the OperatingSystem enum member from a distribution ID string.

Parameters:

os_id_str – The distribution ID string (e.g., ‘ubuntu’).

Returns:

The corresponding OperatingSystem enum member.

schrodinger.autoinstall.misc.generate_pw(length=20) → str

Generates a random password of a specified length.

Parameters:

length – The desired length of the password.

Returns:

A string containing the generated password.

schrodinger.autoinstall.misc.extract_port(file_path: str) → int | None

Extracts the port number from a systemd service file.

It searches for the -port argument in the ExecStart line.

Parameters:

file_path – The path to the systemd service file.

Returns:

The port number as an integer, or None if not found.

schrodinger.autoinstall.misc.check_slm_status(schrod_ipath: str) → bool

Runs lictest -v MMLIBS to check if MMLIBS tokens can be checked out.

Parameters:

schrod_ipath – The path to the Schrodinger installation.

Returns:

True if MMLIBS tokens can be checked out, False otherwise.

schrodinger.autoinstall.misc.check_for_queue_execs() → str | None

Checks if a known queuing system executable is in the user’s PATH.

Returns:

The name of the detected queueing system (e.g., ‘slurm’), or None if none is found.

schrodinger.autoinstall.misc.format_json_output(dictdata: dict) → list

Takes a dictionary, converts it to a formatted JSON string, and cleans it.

Removes brackets, braces, quotation marks, and trailing commas.

Parameters:

dictdata – The dictionary to format.

Returns:

A list of formatted strings.

schrodinger.autoinstall.misc.get_max_cuda_cores(ipath: str) → int

Queries for the maximum number of (discounted) CUDA cores available.

Parameters:

ipath – The path to the Schrodinger installation.

Returns:

The maximum number of discounted cores as an integer.

schrodinger.autoinstall.misc.get_host_entries(ipath: str, ncpu: int, ngpu: int, logger: Logger = None) → str

Generates content for the schrodinger.hosts file using a Jinja2 template.

Parameters:

  • ipath – The path to the Schrodinger installation.

  • ncpu – The number of CPU cores.

  • ngpu – The number of GPUs.

  • logger – An optional logger instance.

Returns:

The rendered content for the schrodinger.hosts file.

schrodinger.autoinstall.misc.ident_release_by_installsource(installsource: str) → str

Identifies the Schrödinger release version from the installer name or URL.

Parameters:

installsource – The installer name or download link.

Returns:

The identified release version string.

schrodinger.autoinstall.misc.ident_release_by_installpath(schrod_path: str) → str

Identifies the Schrödinger release version from the version.txt file.

Parameters:

schrod_path – The path to the Schrodinger installation.

Returns:

The identified release version string.

schrodinger.autoinstall.misc.download_from_url(url: str, fpath: str, logger: Logger)

Downloads a file from a URL to a specified local path.

Parameters:

  • url – The URL to download from.

  • fpath – The local file path to save the downloaded content.

  • logger – A logger instance for logging messages.

schrodinger.autoinstall.misc.run_shellcmd(command: list, logger: Logger, shellset: bool = False)

Runs a shell command and logs its output in real-time.

If ORIGINAL_LD_LIBRARY_PATH is set, automatically resets LD_LIBRARY_PATH to original value before executing. For running ‘dnf’ package manager commands PYTHONHOME needs to be unset.

Parameters:

  • command – The command to run as a list of arguments.

  • logger – A logger instance for logging command execution and output.

  • shellset – If True, the command is executed through the shell.

Returns:

None on success, or the CalledProcessError exception on failure.

schrodinger.autoinstall.misc.get_logger(stagename: str = None) → Logger

Returns a configured logger instance.

  • INFO and higher messages are logged to the console.

  • DEBUG and higher messages are logged to ‘autoinstall.log’.

If a stagename is provided, console logs will be colorized and include the stage name.

Parameters:

stagename – Optional stage name to include in the logs.

Returns:

A configured logger instance.