README.md

README.md

@@ -9,10 +9,11 @@ Quantum package
 Set of quantum chemistry programs and libraries. 
 (under GNU GENERAL PUBLIC LICENSE v2)
 
-For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or bellow for the installation instruction.
+For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
 
 # Installation
 
+
 ## Requirements
 * Fortran compiler (`ifort` and `gfortran` are tested)
 * Python >= 2.6
@@ -30,29 +31,30 @@ For more information, you can visit the [wiki of the project](http://github.com/
 
 For example you can type `./configure config/gfortran.cfg --production`
 
-This command have to purpose :
+This command has two purposes :
 
  - Download and install all the requirements.
    Installing OCaml and the Core library may take some time (up to 20min on an old machine).
- - And create the file which contains all the tree dependencies for the binaries.  
+ - Create the file which contains all the dependencies for the binaries.  
    It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
 
 ####Compilation Flags (`<config_file>`)
 
-`<config_file>` is the path to the file who contain all the flags useful for the compilation:  like the optimization flags, the Lapack libary, etc.  We have two default configure file in  ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``.  You can edit these files to modify the compiling options. 
+`<config_file>` is the path to the file which contains all the compilation flags (optimization flags, Lapack libary, etc). There are two example configure files in  ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``.  You can copy these files to create a new file adapted to your architecture. 
 
 #### What utilization of the code will you do?
 
 * If you only want the binaries (for production workflow) use the flag
-  `--production` in when calling this script. It's quicker 
+  `--production`. It compiles faster. 
-* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create for you the `build.ninja` in each module
+* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create the `build.ninja` in each module.
 
-### 2) Set environment variable
+### 2) Load environment variables
  
     source quantum_package.rc
+    
 This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations.
 
-### Optional) Add some new module
+### Optional) Add some modules
 
       Usage: qp_module.py list (--installed|--avalaible-local|--avalaible-remote)
        qp_module.py install <name>...
@@ -62,61 +64,22 @@ This file contains all the environment variables needed by the quantum package b
  For exemple you can type :
 `qp_module.py install Full_CI`
 
-### 3) Compiling the fortran
+### 3) Compiling the Fortran
 
 Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min.
 
-If you have set the `--developement` flag in a specific module you can go in
+If you have set the `--developement` flag you can go in any module directory and run `ninja` to build only this particular module. You can type `ninja all` in a module to compile all the submodules.
-the corresponding module directory and run `ninja` to build only this module.
-You can type `ninja all` in a module for compiling all the submodule
 
 
 ### 4) Compiling the OCaml
 
-    cd ocaml ; make ; cd -
+    make -C ocaml
 
 ### 5) Testing if all is ok
 
-    cd testing_no_regression ; ./unit_test.py
+    cd tests ; bats bats/qp.bats 
 
-## Installing behind a firewall !
 
-1) Download `tsocks`:
-
-    wget http://sourceforge.net/projects/tsocks/files/latest/download
-    mv download tsocks.tar.gz
-
-2) Tranfer `tsocks.tar.gz` on the remote host
-
-3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
-
-    tar -zxvf tsocks.tar.gz
-    cd tsocks-*
-    ./configure --with-conf=${PWD}/tsocks.conf
-
-4) Create the `tsocks.conf` file with the following content:
-
-    server = 127.0.0.1
-    server_port = 10000
-
-5) Create the tsocks library:
-
-    make
-
-6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
-
-    export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
-
-7) Create a custom curl command to set the tsocks option: open a file named
-   `curl`, which is accessible from your `PATH` environment variable before the
-   real `curl` command, and fill this file with:
-
-    #!/bin/bash
-    /usr/bin/curl --socks5 127.0.0.1:10000 $@
-
-8) Start a tsocks ssh tunnel:
-
-    ssh -fN -D 10000 user@external-server.com
 
 # Note on EZFIO.cfg
 
@@ -126,24 +89,24 @@ You can type `ninja all` in a module for compiling all the submodule
 Required:
     [<provider_name>]   The name of the provider in irp.f90 and in the EZFIO lib
     doc:<str>           The plain text documentation
-    type:<str>          A Fancy_type supported by the ocaml.
+    type:<str>          A type supported by the OCaml.
                             type `ei_handler.py get_supported_type` for a list
-    interface:<str>     The interface is list of string sepeared by ","  who can containt :
+    interface:<str>     The interface is a list of strings sepeared by ","  which can contain :
-                          - ezfio (if you only whant the ezfiolib)
+                          - ezfio : to build the EZFIO API
-                          - provider (if you want the provider)
+                          - provider : to build the corresponding providers 
-                          - ocaml (if you want the ocaml gestion)
+                          - ocaml : to build the corresponding bindings in OCaml
 Optional:
-    default: <str>      The default value needed,
+    default: <str>      The default value,
-                            if 'ocaml' is in interface list.
+                            needed if 'ocaml' is in interface list.
                            ! No list is allowed for now !
     size: <str>         The size information.
                             (by default is one)
-                            Example : 1, =sum(ao_num); (ao_num,3)
+                            Example : 1; =sum(ao_num); (ao_num,3)
-                            ATTENTION : The module and the value are separed by a "." not a "_".
+                            WARNING : The module and the value are separed by a "." not a "_".
-                            For exemple (determinants.n_det)
+                            For example (determinants.n_det)
-    ezfio_name: <str>   The name for the EZFIO lib
+    ezfio_name: <str>   The name in the EZFIO API
                              (by default is <provider_name>)
-    ezfio_dir: <str>    Will be the folder of EZFIO.
+    ezfio_dir: <str>    Will be the directory of EZFIO.
                               (by default is <module_lower>)
 ```
 
@@ -169,7 +132,7 @@ interface: ezfio
 
 #### Why ?
 
-You have two or more ezfio configuration file for the same variable. Check in `$QP_ROOT/install/config/`
+You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/`
 
 #### Fix