From 4572aa1661614021059a8e959263aa59b7a5e7d5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 4 Feb 2020 19:30:04 +0100
Subject: [PATCH] Added qp_basis

---
 bin/qp_basis                                | 54 +++++++++++++++++++++
 configure                                   |  8 +--
 docs/source/users_guide/qp_create_ezfio.rst | 13 +++--
 3 files changed, 63 insertions(+), 12 deletions(-)
 create mode 100755 bin/qp_basis

diff --git a/bin/qp_basis b/bin/qp_basis
new file mode 100755
index 00000000..87a04ccc
--- /dev/null
+++ b/bin/qp_basis
@@ -0,0 +1,54 @@
+#!/usr/bin/env python2
+# -*- coding: utf-8 -*-
+
+"""
+Installs basis sets in the data directory from Basis Set Exchange.
+
+Usage:
+  qp_basis list 
+  qp_basis get BSE_BASIS 
+  qp_basis install BSE_BASIS QP_BASIS
+
+
+"""
+
+from __future__ import print_function
+import sys
+import os
+import subprocess
+
+try:
+    from docopt import docopt
+    from qp_path import QP_ROOT
+except ImportError:
+    print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+    print("(`source ${QP_ROOT}/quantum_package.rc`)")
+    sys.exit(1)
+
+
+def main(arguments):
+    """Main function"""
+
+    if arguments["list"]:
+        os.system("bse list-basis-sets")
+
+    elif arguments["install"]:
+        bse_basis = arguments["BSE_BASIS"]
+        qp_basis  = arguments["QP_BASIS"]
+        for character in """"[]{}()*&%$#!;:,<>?'|\\""":
+          if character in qp_basis:
+             print("Invalid character %s in QP_BASIS"%character)
+             sys.exit(1)
+        path = QP_ROOT+"/data/basis/"+qp_basis
+        os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path))
+
+    elif arguments["get"]:
+        bse_basis = arguments["BSE_BASIS"]
+        os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis))
+
+
+if __name__ == '__main__':
+    ARGS = docopt(__doc__)
+    main(ARGS)
+
+
diff --git a/configure b/configure
index 7237eb96..aad2f70d 100755
--- a/configure
+++ b/configure
@@ -507,14 +507,8 @@ echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:
 echo ""
 echo "  ./configure -i bse"
 echo ""
-echo "Format is GAMESS/US, and combined sp, spd, ... contractions should be removed."
-echo "For example:"
+echo "This will enable the usage of qp_basis to install extra basis sets."
 echo ""
-echo "  bse get-basis --unc-spdf STO-3G gamess_us > sto-3g"
-echo ""
-echo "For help, run"
-echo ""
-echo "  bse -h"
 echo ""
 printf "\e[m\n"
 
diff --git a/docs/source/users_guide/qp_create_ezfio.rst b/docs/source/users_guide/qp_create_ezfio.rst
index 266cc32a..3fe8bc07 100644
--- a/docs/source/users_guide/qp_create_ezfio.rst
+++ b/docs/source/users_guide/qp_create_ezfio.rst
@@ -34,9 +34,6 @@ Usage
    By default, the basis set is obtained from the local database of the.
    |qp| This option is mandatory                                       .
 
-   If ``<string>`` is set to ``show``, the list of all available basis
-   sets is displayed.
-
 
 .. option:: -c, --charge=<int>
 
@@ -83,8 +80,8 @@ following should be used::
 
     qp_create_ezfio -b custom.basis molecule.xyz
 
-Basis set files should be given in |GAMESS| format, where the full
-names of the atoms are given, and the basis sets for each element are
+Basis set files should be given in |GAMESS| format, without combined sp, spd, ...
+contractions. The full names of the atoms are given, and the basis sets for each element are
 separated by a blank line. Here is an example ::
 
       HYDROGEN
@@ -128,6 +125,12 @@ separated by a blank line. Here is an example ::
       1      0.3430000              1.0000000
 
 
+Files can be extracted from the Basis Set Exchange database 
+https://www.basissetexchange.org , with the ``qp_basis`` tool.
+
+
+
+
 Using custom pseudo-potentials
 ------------------------------