Added server document

Modules/westcom.f90

@@ -125,6 +125,14 @@ MODULE wstat_center
   CHARACTER(LEN=512) :: wstat_restart_dir
   LOGICAL :: l_is_wstat_converged
   !
+END MODULE
+!
+MODULE server_center
+  SAVE
+  !
+  ! INPUT for server_control
+  !
+  CHARACTER(LEN=:),ALLOCATABLE :: document
 END MODULE 
 !
 !
@@ -252,6 +260,7 @@ MODULE westcom
   USE scratch_area
   USE westin
   USE wstat_center
+  USE server_center
   USE wfreq_center
   USE westpp_center
   USE wan_center

Pytools/west_clientserver.py

@@ -13,6 +13,7 @@
 from time import sleep, perf_counter as pc
 from os import path, remove
 from abc import ABC, abstractmethod
+import json 
 
 ##############
 # SUPERCLASS #
@@ -20,11 +21,12 @@ from abc import ABC, abstractmethod
 
 class ClientServer(ABC): 
    #
-   def __init__(self,client_lockfile,maxsec=21600,sleepsec=10):
+   def __init__(self,client_lockfile,maxsec=21600,sleepsec=10,document={}):
       #
       self.client_lockfile = client_lockfile
       self.maxsec = maxsec
       self.sleepsec = sleepsec
+      self.document = document 
       super().__init__()
    #
    @abstractmethod
@@ -73,6 +75,21 @@ class QboxServer(ClientServer) :
    #
    def before_sleep(self):
        #
+       command_suffix = ""
+       if "response" in self.document.keys() : 
+          if self.document["response"] == "RPA" :
+             command_suffix += "-RPA "
+          if self.document["response"] == "IPA" :
+             command_suffix += "-IPA "
+       if "amplitude" in self.document.keys() : 
+          command_suffix += f'-amplitude {self.document["amplitude"]} '
+       if "nitscf" in self.document.keys() : 
+          command_suffix += f'{self.document["nitscf"]} '
+       else : 
+          command_suffix += f'20 '
+       if "nite" in self.document.keys() : 
+          command_suffix += f'{self.document["nite"]}'
+       #
        # Determine the name of the server file 
        #
        client_image = self.client_lockfile.split(".")[1] 
@@ -87,13 +104,12 @@ class QboxServer(ClientServer) :
        #
        # Create the input file for the server 
        # 
-       with open(self.server_inputfile,"w") as f: 
-          f.write("load gs.xml\n")
-          f.write("set xc PBE\n")
-          f.write("set wf_dyn PSDA\n")
-          f.write("set scf_tol 1.e-8\n")
+       with open(self.server_inputfile,"w") as f:
+          if "script" in self.document.keys() :
+             for line in self.document["script"] :
+                f.write(line+"\n")
           for pert in perturbation_list : 
-              f.write(f"response -vext {pert} -IPA -amplitude 0 20\n")
+              f.write(f"response -vext {pert} "+command_suffix+"\n")
        #
        # Awake server, by removing its lockfile 
        #
@@ -120,6 +136,7 @@ def sleep_and_wait(*args, **kwargs):
     client_lockfile = args[0] # name of client lockfile 
     maxsec = 12 * 60 * 60 # 12 hours, Max sleep time (in s) 
     sleepsec = 1 # 1 second, Sleep interval (in s)
+    document = {}
     #
     # change defaults 
     #
@@ -127,8 +144,10 @@ def sleep_and_wait(*args, **kwargs):
        maxsec = kwargs["maxsec"]
     if "sleepsec" in kwargs.keys() : 
        sleepsec = kwargs["sleepsec"]
+    if "document" in kwargs.keys() :
+       document = json.loads(kwargs["document"])
     #
-    server = QboxServer(client_lockfile,maxsec,sleepsec)
+    server = QboxServer(client_lockfile,maxsec,sleepsec,document)
     return_int = server.start()
     #
     return return_int
@@ -139,8 +158,8 @@ def sleep_and_wait(*args, **kwargs):
 
 def test() :
     with open("I.1.lock","w") as f :
-       f.write(" ")
-    sleep_and_wait("I.1.lock",maxsec=60,sleepsec=2)
+       f.write("I.1_P.1.xml")
+    sleep_and_wait("I.1.lock",maxsec=60,sleepsec=2,document='{"response": "IPA", "amplitude": 0, "script" : ["set xc PBE"]}')
 
 if __name__ == "__main__":
     # execute only if run as a script

Pytools/west_fetch_input.py

@@ -73,6 +73,10 @@ default["westpp_control"]["westpp_r0"] = [0., 0., 0.]
 default["westpp_control"]["westpp_nr"] = 100
 default["westpp_control"]["westpp_rmax"] = 1.
 default["westpp_control"]["westpp_epsinfty"] = 1.
+# server_control
+default["server_control"] = {}
+default["server_control"]["document"] = "{}"
+
 
 ############################
 # DYNAMICAL DEFAULT VALUES #
@@ -124,6 +128,11 @@ def open_and_parse_file(fileName="west.in") :
     except : 
        print("Cannot open file : ",fileName)
     #
+    if "server_control" in data.keys() : 
+       if "document" in data["server_control"].keys() : 
+          jsonText = json.dumps(data["server_control"]["document"])
+          data["server_control"]["document"] = jsonText
+    #
     return data
 
 ##############
@@ -223,10 +232,9 @@ def read_keyword_from_file(*args, **kwargs):
     # Read input file  
     #
     input_data = open_and_parse_file(fileName)
+    parsed_data = {}
     if keyword in input_data.keys() :
        parsed_data = input_data[keyword]
-    else : 
-       parsed_data = {}
     #
     # Compare defaults and input variables 
     #
@@ -256,12 +264,15 @@ input_west :
 wstat_control : 
    wstat_calculation : R # this is a comment
    unknown_key : value # this line will be read but not passed 
+server_control : 
+   document : {} 
 """)
     #
     read_keyword_from_file(fileName,"input_west",True)
     read_keyword_from_file(fileName,"wstat_control",True,nq=20,nelec=10)
     read_keyword_from_file(fileName,"wfreq_control",True,nelec=10,ecutrho=30.)
     read_keyword_from_file(fileName,"westpp_control",True)
+    read_keyword_from_file(fileName,"server_control",True)
     #
     remove(fileName)
 

Tools/fetch_input.f90

@@ -96,6 +96,12 @@ SUBROUTINE add_intput_parameters_to_json_file( num_drivers, driver, json )
         !
      ENDIF
      !
+     IF ( ANY(driver(:)==5) ) THEN
+        !
+        CALL json%add('input.server_control.document',TRIM(document))
+        !
+     ENDIF
+     !
   ENDIF
   !
 END SUBROUTINE
@@ -146,7 +152,7 @@ SUBROUTINE fetch_input_yml( num_drivers, driver, verbose, debug )
   CHARACTER(LEN=512), EXTERNAL :: trimcheck
   CHARACTER(LEN=:),ALLOCATABLE :: cvalue
   TYPE(json_file) :: json
-  INTEGER :: iunit
+  INTEGER :: iunit, lenc
   !
   CALL start_clock('fetch_input')
   !
@@ -317,8 +323,30 @@ SUBROUTINE fetch_input_yml( num_drivers, driver, verbose, debug )
         !
      ENDIF
      !
+     IF ( ANY(driver(:)==5) ) THEN
+        !  
+        IERR = tuple_create(args, 3)
+        IERR = args%setitem(0, TRIM(ADJUSTL(main_input_file)) )
+        IERR = args%setitem(1, "server_control" )
+        IERR = args%setitem(2, verbose )
+        IERR = dict_create(kwargs)
+        !
+        IERR = call_py(return_obj, pymod, "read_keyword_from_file", args, kwargs)
+        IERR = cast(return_dict, return_obj)
+        !
+        CALL args%destroy
+        CALL kwargs%destroy
+        CALL return_obj%destroy
+        !
+        IERR = return_dict%getitem(cvalue, "document"); document = TRIM(ADJUSTL(cvalue))
+        !
+        CALL return_dict%destroy
+        !
+     ENDIF
+     !
      CALL pymod%destroy
      !
+     !
   ENDIF
   !
   ! BCAST & CHECKS
@@ -442,6 +470,15 @@ SUBROUTINE fetch_input_yml( num_drivers, driver, verbose, debug )
      !
   ENDIF
   !
+  IF ( ANY(driver(:)==5) ) THEN
+     !
+     lenc = LEN(document)
+     CALL mp_bcast(lenc,root,world_comm)
+     IF(mpime/=root) ALLOCATE(CHARACTER(LEN=lenc) :: document)
+     CALL mp_bcast(document,root,world_comm)
+     !
+  ENDIF
+  !
   CALL mp_barrier(world_comm)
   !
   ! REPORT
@@ -545,6 +582,19 @@ SUBROUTINE fetch_input_yml( num_drivers, driver, verbose, debug )
         !
      ENDIF
      !
+     IF ( ANY(driver(:)==5) ) THEN
+        !
+        ! REPORT
+        !
+        CALL io_push_title('I/O Summary : server_control')
+        !
+        numsp=40
+        CALL io_push_value('document',document,numsp)
+        !
+        CALL io_push_bar()
+        !
+     ENDIF
+     !
   ENDIF
   !
   IF ( verbose .AND. mpime == root ) THEN

Wstat/apply_operator.f90

@@ -95,7 +95,7 @@ SUBROUTINE calc_outsourced (m,dvg,dng,iq)
   !
   USE kinds,           ONLY : DP
   USE mp,              ONLY : mp_barrier
-  USE westcom,         ONLY : npwq,npwqx,fftdriver,igq_q      
+  USE westcom,         ONLY : npwq,npwqx,fftdriver,igq_q 
   USE mp_global,       ONLY : intra_image_comm,inter_pool_comm,my_image_id,me_bgrp
   USE fft_at_k,        ONLY : single_fwfft_k,single_invfft_k
   USE fft_at_gamma,    ONLY : single_fwfft_gamma,single_invfft_gamma,double_fwfft_gamma,double_invfft_gamma
@@ -210,6 +210,7 @@ END SUBROUTINE
 
 SUBROUTINE sleep_and_wait_for_lock_to_be_removed(lockfile)
     !
+    USE westcom,    ONLY: document
     USE forpy_mod,  ONLY: call_py, call_py_noret, import_py, module_py
     USE forpy_mod,  ONLY: tuple, tuple_create 
     USE forpy_mod,  ONLY: dict, dict_create 
@@ -233,6 +234,7 @@ SUBROUTINE sleep_and_wait_for_lock_to_be_removed(lockfile)
     IERR = tuple_create(args, 1)
     IERR = args%setitem(0, TRIM(ADJUSTL(lockfile)) )
     IERR = dict_create(kwargs)
+    IERR = kwargs%setitem("document",document)
     !
     IERR = call_py(return_obj, pymod, "sleep_and_wait", args, kwargs)
     !

Wstat/wstat_readin.f90

@@ -52,7 +52,7 @@ SUBROUTINE wstat_readin()
   !
   ! READ other sections of the input file
   !
-  CALL fetch_input_yml(1,(/2/),.TRUE.,.FALSE.)
+  CALL fetch_input_yml(2,(/2,5/),.TRUE.,.FALSE.)
   !
   CALL stop_clock('wstat_readin')
   !