Merge pull request i-pi#322 from lab-cosmo/feat/socket_prefix

Added an option to override the default prefix for Unix sockets

bin/i-pi

@@ -58,7 +58,7 @@ def main(fn_input, options):
             raise ImportError('Profiling requires the `yappi` package.')            
 
     # construct simulation based on input file
-    simulation = Simulation.load_from_xml(fn_input, request_banner=True, custom_verbosity=options.verbosity)
+    simulation = Simulation.load_from_xml(fn_input, request_banner=True, custom_verbosity=options.verbosity, sockets_prefix=options.sockets_prefix)
 
     # run the simulation
     simulation.run()
@@ -96,6 +96,9 @@ if __name__ == '__main__':
                       choices=['quiet', 'low', 'medium', 'high', 'debug'],
                       help='Define the verbosity level.')
 
+    parser.add_option('-S', '--sockets_prefix', dest='sockets_prefix', default=None,
+                      help='Prefix for profiler files.')
+
     options, args = parser.parse_args()
 
     # make sure that we have exactly one input file and it exists

docs/src/distributed.rst

@@ -141,7 +141,12 @@ client becomes a significant overhead for the calculation. UNIX-domain
 sockets create a special file in the local file system, that serves as a
 rendezvous point between server and clients, and are uniquely identified
 by the name of the file itself, that can be specified in the “address”
-tag of in the xml input file and in the input of the client.
+tag of in the xml input file and in the input of the client. By default
+this file is created based on the address tag, with a `/tmp/ipi_` prefix.
+This can be overridden setting the “sockets_prefix” attribute for the
+:ref:`simulation` tag in the input file, or on the command-line using the
+`-S` option. Note that several clients do not support changing the default
+prefix.
 
 Unfortunately, UNIX sockets do not allow one to run i-PI and the clients
 on different computers, which limits greatly their utility when one

drivers/f90/driver.f90

@@ -37,7 +37,7 @@ PROGRAM DRIVER
       ! SOCKET VARIABLES
       INTEGER, PARAMETER :: MSGLEN=12   ! length of the headers of the driver/wrapper communication protocol
       INTEGER socket, inet, port        ! socket ID & address of the server
-      CHARACTER(LEN=1024) :: host
+      CHARACTER(LEN=1024) :: host, sockets_prefix="/tmp/ipi_"
 
       ! COMMAND LINE PARSING
       CHARACTER(LEN=1024) :: cmdbuffer
@@ -111,6 +111,8 @@ PROGRAM DRIVER
             ccmd = 3
          ELSEIF (cmdbuffer == "-o") THEN ! reads the parameters
             ccmd = 4
+         ELSEIF (cmdbuffer == "-S") THEN ! reads the socket prefix
+            ccmd = 5
          ELSEIF (cmdbuffer == "-v") THEN ! flag for verbose standard output
             verbose = 1
          ELSEIF (cmdbuffer == "-vv") THEN ! flag for verbose standard output
@@ -207,6 +209,8 @@ PROGRAM DRIVER
                   par_count = par_count + 1
                ENDDO
                READ(cmdbuffer(commas(par_count)+1:),*) vpars(par_count)
+            ELSEIF (ccmd == 5) THEN
+               sockets_prefix = trim(cmdbuffer)//achar(0)
             ENDIF
             ccmd = 0
          ENDIF
@@ -471,7 +475,7 @@ PROGRAM DRIVER
       ENDIF
 
       ! Calls the interface to the POSIX sockets library to open a communication channel
-      CALL open_socket(socket, inet, port, host)
+      CALL open_socket(socket, inet, port, host, sockets_prefix)
       nat = -1
       DO WHILE (.true.) ! Loops forever (or until the wrapper ends!)
 
@@ -1051,8 +1055,9 @@ PROGRAM DRIVER
     CONTAINS
       SUBROUTINE helpmessage
          ! Help banner
-         WRITE(*,*) " SYNTAX: driver.x [-u] -a address -p port -m [dummy|gas|lj|sg|harm|harm3d|morse|morsedia|zundel|qtip4pf|pswater|lepsm1|lepsm2|qtip4p-efield|eckart|ch4hcbe|ljpolymer|MB|doublewell|doublewell_1D|water_dip_pol|harmonic_bath|meanfield_bath|ljmix|qtip4pf-sr|qtip4pf-c-1|qtip4pf-c-2|qtip4pf-c-json|qtip4pf-c-1-delta|qtip4pf-c-2-delta|qtip4pf-c-json-delta]"
-         WRITE(*,*) "         -o 'comma_separated_parameters' [-v] "
+
+         WRITE(*,*) " SYNTAX: driver.x [-u] -a address [-p port] -m [dummy|gas|lj|sg|harm|harm3d|morse|morsedia|zundel|qtip4pf|pswater|lepsm1|lepsm2|qtip4p-efield|eckart|ch4hcbe|ljpolymer|MB|doublewell|doublewell_1D|water_dip_pol|harmonic_bath|meanfield_bath|ljmix|qtip4pf-sr|qtip4pf-c-1|qtip4pf-c-2|qtip4pf-c-json|qtip4pf-c-1-delta|qtip4pf-c-2-delta|qtip4pf-c-json-delta]"
+         WRITE(*,*) "         -o 'comma_separated_parameters' [-S sockets_prefix] [-v] "
          WRITE(*,*) ""
          WRITE(*,*) " For LJ potential use -o sigma,epsilon,cutoff "
          WRITE(*,*) " For SG potential use -o cutoff "

drivers/f90/fsockets.f90

@@ -56,10 +56,10 @@ SUBROUTINE c_sleep(seconds) bind(C, name="c_sleep")
         REAL(C_DOUBLE), value :: seconds
     END SUBROUTINE c_sleep
 
-    SUBROUTINE open_csocket(psockfd, inet, port, host) BIND(C, name="open_socket")
+    SUBROUTINE open_csocket(psockfd, inet, port, host, sockets_prefix) BIND(C, name="open_socket")
       USE ISO_C_BINDING
     INTEGER(KIND=C_INT)                      :: psockfd, inet, port
-    CHARACTER(KIND=C_CHAR), DIMENSION(*)     :: host
+    CHARACTER(KIND=C_CHAR), DIMENSION(*)     :: host, sockets_prefix
 
     END SUBROUTINE open_csocket
 
@@ -90,15 +90,17 @@ SUBROUTINE f_sleep(sleep_seconds)
       CALL c_sleep(sleep_seconds)
    END SUBROUTINE 
 
-   SUBROUTINE open_socket(psockfd, inet, port, host)      
+   SUBROUTINE open_socket(psockfd, inet, port, host, sockets_prefix)      
       IMPLICIT NONE
       INTEGER, INTENT(IN) :: inet, port
       INTEGER, INTENT(OUT) :: psockfd
-      CHARACTER(LEN=1024), INTENT(IN) :: host
+      CHARACTER(LEN=1024), INTENT(IN) :: host, sockets_prefix
       CHARACTER(LEN=1,KIND=C_CHAR) :: chost(1024)
+      CHARACTER(LEN=1,KIND=C_CHAR) :: csock(1024)
 
       CALL fstr2cstr(host, chost)
-      CALL open_csocket(psockfd, inet, port, host)
+      CALL fstr2cstr(sockets_prefix, csock)
+      CALL open_csocket(psockfd, inet, port, chost, csock)
    END SUBROUTINE
 
    SUBROUTINE fstr2cstr(fstr, cstr, plen)

drivers/f90/sockets.c

@@ -51,7 +51,7 @@ Can be linked to a FORTRAN code that does not support sockets natively.
     #include <time.h>
 #endif
 
-void open_socket(int *psockfd, int* inet, int* port, const char* host)
+void open_socket(int *psockfd, int* inet, int* port, const char* host, const char* sockets_prefix)
 /* Opens a socket.
 
 Note that fortran passes an extra argument for the string length, but this is
@@ -107,8 +107,8 @@ ignored here for C compatibility.
       // fills up details of the socket addres
       memset(&serv_addr, 0, sizeof(serv_addr));
       serv_addr.sun_family = AF_UNIX;
-      strcpy(serv_addr.sun_path, "/tmp/ipi_");
-      strcpy(serv_addr.sun_path+9, host);
+      strcpy(serv_addr.sun_path, sockets_prefix);
+      strcpy(serv_addr.sun_path+strlen(sockets_prefix), host);
       // creates a unix socket
 
       // creates the socket

drivers/py/driver.py

@@ -59,14 +59,19 @@ def Message(mystr):
 
 
 def run_driver(
-    unix=False, address="", port=12345, driver=Dummy_driver(), f_verbose=False
+    unix=False,
+    address="",
+    port=12345,
+    driver=Dummy_driver(),
+    f_verbose=False,
+    sockets_prefix="/tmp/ipi_",
 ):
     """Minimal socket client for i-PI."""
 
     # Opens a socket to i-PI
     if unix:
         sock = socket.socket(socket.AF_UNIX, socket.SOCK_STREAM)
-        sock.connect("/tmp/ipi_" + address)
+        sock.connect(sockets_prefix + address)
     else:
         sock = socket.socket(socket.AF_INET, socket.SOCK_STREAM)
         # this reduces latency for the small messages passed by the i-PI protocol
@@ -181,6 +186,13 @@ def run_driver(
         default="localhost",
         help="Host name (for INET sockets) or name of the UNIX domain socket to connect to.",
     )
+    parser.add_argument(
+        "-S",
+        "--sockets_prefix",
+        type=str,
+        default="/tmp/ipi_",
+        help="Prefix used for the unix domain sockets. Ignored when using TCP/IP sockets.",
+    )
     parser.add_argument(
         "-p",
         "--port",

examples/hpc_scripts/slurm_single_node/job_advanced.sh

@@ -30,12 +30,13 @@ IPI_PATH=
 ## Input file
 IPI_INPUT=input.xml
 
+## Determines the address of the Unix-domain socket used in the input
+IPI_ADDRESS=$(grep '<address>' $IPI_INPUT | sed 's/[^>]*>[[:space:]]*//; s/[[:space:]]*<.*//')
+
 ## Driver command
-IPI_DRIVER="i-pi-driver -a slurm-one-node -m zundel -u -v"
+IPI_DRIVER="i-pi-driver -a $IPI_ADDRESS -m zundel -u -v"
 DRIVER_INPUT=driver.in  # ignored for the example
 
-## Determines the address of the Unix-domain socket used in the input
-IPI_ADDRESS=$(grep '<address>' $IPI_INPUT | sed 's/[^>]*>[[:space:]]*//; s/[[:space:]]*<.*//')
 
 ## We create a UUID to make sure there are no name clashes with other processes,
 ## or with previous failed runs that left socket files behind

ipi/engine/simulation.py

@@ -59,7 +59,11 @@ class Simulation:
 
     @staticmethod
     def load_from_xml(
-        fn_input, custom_verbosity=None, request_banner=False, read_only=False
+        fn_input,
+        custom_verbosity=None,
+        sockets_prefix=None,
+        request_banner=False,
+        read_only=False,
     ):
         """Load an XML input file and return a `Simulation` object.
 
@@ -69,6 +73,7 @@ def load_from_xml(
                 specified by the input file.
             request_banner (bool): Whether to print the i-PI banner,
                 if verbosity is higher than 'quiet'.
+            sockets_prefix (str): Use the specified prefix for all Unix domain sockets.
         """
 
         # parse the file
@@ -86,6 +91,11 @@ def load_from_xml(
             custom_verbosity = input_simulation.verbosity.fetch()
         input_simulation.verbosity.value = custom_verbosity
 
+        if sockets_prefix is None:
+            # Get from the input file
+            sockets_prefix = input_simulation.sockets_prefix.fetch()
+        input_simulation.sockets_prefix.value = sockets_prefix
+
         # print banner if not suppressed and simulation verbose enough
         if request_banner and input_simulation.verbosity.value != "quiet":
             banner()
@@ -122,6 +132,7 @@ def __init__(
         ttime=0,
         threads=False,
         safe_stride=1,
+        sockets_prefix="ipi_",
     ):
         """Initialises Simulation class.
 
@@ -145,6 +156,7 @@ def __init__(
         self.mode = mode
         self.threading = threads
         self.safe_stride = safe_stride
+        self.sockets_prefix = sockets_prefix
 
         self.syslist = syslist
         for s in syslist:

ipi/inputs/simulation.py

@@ -142,6 +142,14 @@ class InputSimulation(Input):
                 "help": "A format for all printed floats.",
             },
         ),
+        "sockets_prefix": (
+            InputAttribute,
+            {
+                "dtype": str,
+                "default": "/tmp/ipi_",
+                "help": "A prefix prepended to the `address` value to form the UNIX-domain socket location.",
+            },
+        ),
     }
 
     dynamic = {
@@ -197,6 +205,7 @@ def store(self, simul):
 
         super(InputSimulation, self).store()
 
+        self.sockets_prefix.store(simul.sockets_prefix)
         self.output.store(simul.outtemplate)
         self.prng.store(simul.prng)
         self.step.store(simul.step)
@@ -325,7 +334,12 @@ def fetch(self):
                 or k == "ffcavphsocket"
             ):
                 info(" # @simulation: Fetching" + k, verbosity.low)
-                fflist.append(v.fetch())
+                new_ff = v.fetch()
+                if k == "ffsocket":
+                    # overrides ffsocket prefix
+                    print("OVERRIDIGN , ", new_ff.socket.sockets_prefix)
+                    new_ff.socket.sockets_prefix = self.sockets_prefix.fetch()
+                fflist.append(new_ff)
 
         # this creates a simulation object which gathers all the little bits
         import ipi.engine.simulation as esimulation  # import here as otherwise this is the mother of all circular imports...
@@ -342,6 +356,7 @@ def fetch(self):
             ttime=self.total_time.fetch(),
             threads=self.threading.fetch(),
             safe_stride=self.safe_stride.fetch(),
+            sockets_prefix=self.sockets_prefix.fetch(),
         )
 
         return rsim

ipi/interfaces/sockets.py

@@ -609,6 +609,7 @@ def __init__(
         match_mode="auto",
         exit_on_disconnect=False,
         max_workers=128,
+        sockets_prefix="/tmp/ipi_",
     ):
         """Initialises interface.
 
@@ -632,6 +633,8 @@ def __init__(
         self.slots = slots
         self.mode = mode
         self.timeout = timeout
+        self.sockets_prefix = sockets_prefix
+        print(f"#### {self.sockets_prefix}")
         self.poll_iter = UPDATEFREQ  # triggers pool_update at first poll
         self.prlist = []  # list of pending requests
         self.match_mode = match_mode  # heuristics to match jobs and active clients
@@ -650,14 +653,14 @@ def open(self):
         if self.mode == "unix":
             self.server = socket.socket(socket.AF_UNIX, socket.SOCK_STREAM)
             try:
-                self.server.bind("/tmp/ipi_" + self.address)
+                self.server.bind(self.sockets_prefix + self.address)
                 info(
                     "Created unix socket with address " + self.address, verbosity.medium
                 )
             except socket.error:
                 raise RuntimeError(
                     "Error opening unix socket. Check if a file "
-                    + ("/tmp/ipi_" + self.address)
+                    + (self.sockets_prefix + self.address)
                     + " exists, and remove it if unused."
                 )
 
@@ -720,7 +723,7 @@ def close(self):
                 verbosity.low,
             )
         if self.mode == "unix":
-            os.unlink("/tmp/ipi_" + self.address)
+            os.unlink(self.sockets_prefix + self.address)
 
     def poll(self):
         """Called in the main thread loop.

ipi/utils/inputvalue.py

@@ -828,12 +828,15 @@ def help_rst(self, name="", indent="", level=0, stop_level=None, standalone=True
             # For classes such as InputCell, self._default is not the value,
             # instead it is an object that is stored, putting the default value in
             # self.value. For this reason we print out self.value at this stage,
-            # and not self._default
+            # and not self._default. We also escape underscores that might appear
+            # in the default string value.
             rstr += (
                 "\n"
                 + indent
                 + "*default*: "
-                + self.pprint(self.value, indent=indent, latex=False)
+                + self.pprint(self.value, indent=indent, latex=False).replace(
+                    "_", r"\_"
+                )
                 + "\n"
             )