Update documentation

docs/install.rst

@@ -8,7 +8,7 @@ Use setup.py to install the plugin::
 
 or PIP::
 
-   pip intall aiida-phonopy --user
+   pip install -e aiida-phonopy
 
 Requirements
 ------------
@@ -23,3 +23,13 @@ Additional optional requirements
 * aiida-vasp (to use VASP as a calculator)
 * aiida-lammps (to use LAMMPS as a calculator)
 
+Setup workchains
+----------------
+The following files have to be copied (or linked) to aiida/workflows directory:
+
+* wc_optimize.py
+* wc_gruneise.py
+* wc_phonon.py
+* generate_inputs.py
+* parse_interface.py
+

workchains/launcher/launch_optimize_gan.py

@@ -56,8 +56,12 @@
                                   # 'code': 'phonopy@stern_outside'
                                   })
 
+code_to_use = 'VASP'
+#code_to_use = 'QE'
+#code_to_use = 'LAMMPS'
+
 # VASP SPECIFIC
-if True:   # Set TRUE to use VASP or FALSE to use Quantum Espresso
+if code_to_use == 'VASP':
     incar_dict = {
         'NELMIN' : 5,
         'NELM'   : 100,
@@ -94,7 +98,7 @@
 
 
 # QE SPECIFIC
-if False:
+if code_to_use == 'QE':
     parameters_dict = {
         'SYSTEM': {'ecutwfc': 30.,
                    'ecutrho': 200.,},
@@ -119,7 +123,7 @@
 
 
 # LAMMPS SPECIFIC
-if False:
+if code_to_use == 'LAMMPS':
     # GaN Tersoff
     tersoff_gan = {
         'Ga Ga Ga': '1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0 1.44970 410.132 2.87 0.15 1.60916 535.199',
@@ -131,10 +135,6 @@
         'N  N  Ga': '1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000',
         'Ga N  Ga': '1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0 0.00000 0.00000 2.87 0.15 0.00000 0.00000'}
 
-    # Silicon(C) Tersoff
-    # tersoff_si = {'Si  Si  Si ': '3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734 1.0999e-6  1.7322  471.18  2.85  0.15  2.4799  1830.8'}
-
-
     potential = {'pair_style': 'tersoff',
                  'data': tersoff_gan}