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https://github.com/LCPQ/quantum_package
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Added INSTALL.md
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INSTALL.md
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64
INSTALL.md
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# Installation
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## Requirements
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* curl
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* wget
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* m4
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* GNU make
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* Intel Fortran compiler
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* Python
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* Bash
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By default, the Ocaml compiler will be installed in `$HOME/ocamlbrew`.
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To install it somewhere else, set the `$OCAMLBREW_BASE` environment
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variable to the required destination, for example:
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export OCAMLBREW_BASE=/usr/local/ocamlbrew
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For more info about the Ocaml installation, check the ocamlbrew
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website : https://github.com/hcarty/ocamlbrew
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## Installing behind a firewall
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1) Download `tsocks`:
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wget http://sourceforge.net/projects/tsocks/files/latest/download
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mv download tsocks.tar.gz
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2) Tranfer `tsocks.tar.gz` on the remote host
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3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
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tar -zxvf tsocks.tar.gz
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cd tsocks-*
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./configure --with-conf=${PWD}/tsocks.conf
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4) Create the `tsocks.conf` file with the following content:
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server = 127.0.0.1
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server_port = 10000
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5) Create the tsocks library:
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make
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6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
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export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
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7) Create a custom curl command to set the tsocks option: open a file named
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`curl`, which is accessible from your `PATH` environment variable before the
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real `curl` command, and fill this file with:
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#!/bin/bash
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/usr/bin/curl --socks5 127.0.0.1:10000 $@
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8) Start a tsocks ssh tunnel:
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ssh -fN -D 10000 user@external-server.com
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@ -5,4 +5,4 @@ Quantum package
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Set of quantum chemistry programs and libraries.
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Set of quantum chemistry programs and libraries.
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>)
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or the [Install](Install.md) file.
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@ -32,9 +32,6 @@ let run exe ezfio_file =
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if (Sys.file_exists_exn fifo_name) then
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if (Sys.file_exists_exn fifo_name) then
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Sys.remove fifo_name;
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Sys.remove fifo_name;
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Unix.mkfifo ~perm:0o664 fifo_name;
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Unix.mkfifo ~perm:0o664 fifo_name;
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let script = Printf.sprintf "%s/scripts/follow_output.py %s &
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echo $! > %s &" Qpackage.root ezfio_file fifo_name in
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ignore (Sys.command script);
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let pid =
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let pid =
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In_channel.with_file fifo_name ~f:(fun in_channel ->
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In_channel.with_file fifo_name ~f:(fun in_channel ->
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@ -19,7 +19,7 @@ $(NEEDED_MODULES): FORCE
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executables:
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executables:
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rm -f executables ; \
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rm -f executables ; \
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for EXE in $$(find $(QPACKAGE_ROOT)/src -type f -executable | grep -e "$(QPACKAGE_ROOT)/src/[^/]*/[^/]*$$" ) ; \
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for EXE in $$(find $(QPACKAGE_ROOT)/src -perm /u+x -type f | grep -e "$(QPACKAGE_ROOT)/src/[^/]*/[^/]*$$" |sort ) ; \
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do printf "%-30s %s\n" $$(basename $$EXE) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\
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do printf "%-30s %s\n" $$(basename $$EXE) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\
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done
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done
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@ -24,12 +24,12 @@ BEGIN_SHELL [ /bin/bash ]
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call ezfio_set_output_empty(.False.)
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call ezfio_set_output_empty(.False.)
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IRP_IF COARRAY
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IRP_IF COARRAY
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if (this_image() == 1) then
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if (this_image() == 1) then
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output_$NAME = getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')
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output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')
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else
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else
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output_$NAME = getUnitAndOpen('/dev/null','w')
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output_$NAME = getUnitAndOpen('/dev/null','w')
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endif
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endif
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IRP_ELSE
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IRP_ELSE
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output_$NAME = getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')
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output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')
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IRP_ENDIF
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IRP_ENDIF
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write(output_$NAME,'(A)') &
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write(output_$NAME,'(A)') &
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'--------------------------------------------------------------------------------'
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'--------------------------------------------------------------------------------'
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@ -12,7 +12,7 @@ subroutine start_progress(max,title,progress_init)
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progress_title = title
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progress_title = title
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progress_active = .True.
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progress_active = .True.
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progress_value = progress_init
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progress_value = progress_init
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call run_progress()
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! call run_progress()
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end
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end
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