yambopy 0.3.0__tar.gz

yambopy-0.3.0/.coveragerc

@@ -0,0 +1,8 @@
+[run]
+omit = 
+    tests/*
+    */tests/*
+include = 
+    yambopy/* 
+    schedulerpy/*
+    yamboparser/*

yambopy-0.3.0/.gitignore

@@ -0,0 +1,9 @@
+*.pyc
+__pycache__
+*.swp
+build
+*.coverage
+*.bak
+*.egg-info
+.cache
+tags

yambopy-0.3.0/.travis.yml

@@ -0,0 +1,45 @@
+sudo: required # or false
+language: python
+cache: pip
+
+python:
+    - 2.7
+    - 3.7
+
+env:
+    - YAMBO_VERSION=4.4 PW_VERSION=6.3
+#    - any combination of versions
+
+matrix:
+    allow_failures:
+        - python: 3.5 # Builds using this version can fail without compromising the end result
+    fast_finish: true # Don't wait for the test on Py3.5 to finish to ack
+# Add to the matrix of jobs
+#    - os: osx
+#      language: objective-c
+#      env: PYENV_VERSION=2.7.12
+#    - os: osx
+#      language: objective-c
+#      env: PYENV_VERSION=3.5.2
+
+before_install:
+  - sudo apt-get update -qq
+  - sudo apt-get install -qq gfortran libopenmpi-dev openmpi-bin libblas-dev liblapack-dev libfftw3-dev libnetcdf-dev libhdf5-serial-dev
+
+before_script:
+  - "export MPLBACKEND=Agg"
+
+install:
+  - "pip install -r ./tests/requirements.txt"
+  - "./tests/install.sh"
+  - "python setup.py install"
+script:
+  - "py.test -s --cov-config=.coveragerc --cov"
+
+# safelist
+branches:
+  only:
+    - master
+    - travis
+    - devel-alejandro
+    - master-whypy

yambopy-0.3.0/LICENCE

@@ -0,0 +1,3 @@
+All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
+
+These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details (http://www.gnu.org/licenses/).

yambopy-0.3.0/PKG-INFO

@@ -0,0 +1,153 @@
+Metadata-Version: 2.1
+Name: yambopy
+Version: 0.3.0
+Summary: Yambopy: a pre/post-processing tool for Yambo
+Author: Henrique Miranda
+Author-email: Fulvio Paleari <fulvio.paleari@nano.cnr.it>, Alejandro Molina-Sanchez <alejandro.molina@uv.es>
+Project-URL: Homepage, https://github.com/yambo-code/yambopy
+Project-URL: Documentation, https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)
+Classifier: Operating System :: OS Independent
+Classifier: Development Status :: 3 - Alpha
+Requires-Python: >=3.6
+Description-Content-Type: text/markdown
+License-File: LICENCE
+Requires-Dist: numpy
+Requires-Dist: scipy
+Requires-Dist: netCDF4
+Requires-Dist: matplotlib
+Requires-Dist: pyyaml
+Requires-Dist: lxml
+Requires-Dist: monty
+
+
+![yambopy_text](docs/logos/yambopy_text.png)
+
+yambopy
+=======
+
+Create automatic workflows for yambo and quantum espresso using python. Work directly with netCDF databases.
+Do pre/post-processing, data analysis and plotting for yambo and quantum espresso.
+
+- Yambo official website: http://www.yambo-code.eu/ 
+- Yambo wiki: http://www.yambo-code.org/wiki
+- Yambo Github page [download yambo & yambopy]: https://github.com/yambo-code/yambo
+
+
+Documentation
+-------------
+
+The main usage of yambopy is by importing its modules in the user's own scripts, such as:
+```
+from yambopy import *
+from qepy import *
+```
+There is also a command line interface feature. Just type
+```
+yambopy 
+```
+on terminal to see the options. Typing `yambopy [option]` will show the related help message.
+
+You can find explained tutorials and a partial 
+documentation on the Yambo wiki page: https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy
+
+The tutorials contain examples scripts illustrating how to use some of the features: they are intended to be copied, modified and adapted to other use cases and to your ideas and needs. 
+
+Additional information about capabilities and usage are available inside the tutorial folder and by reading the docstrings of the various classes. Keep in mind that a basic knowledge of python (`numpy` and `matplotlib` packages) will greatly help while using yambopy. 
+
+Features
+--------
+- Create Yambo and Quantum Espresso input files from python
+- Collect and manipulate the human-readable output data for analysis
+- Automatic submissions of calculations (e.g., custom workflows for convergence or multi-executable runs)
+- Access Yambo netCDF databases and Quantum Espresso xml files
+- Analyse, interpolate and plot the results in various ways using matplotlib
+- Visualize advanced quantities such as:
+  -  dielectric function, exciton weights in k and q-space, electron-phonon matrix elements...
+- [Aiida](https://github.com/aiidateam) plugin for Yambo-Aiida workflows 
+- Tutorials
+
+Installation
+------------
+
+Make sure that you have a suitable python environment (crated for example with [conda](https://docs.conda.io/projects/miniconda/en/latest/) or [venv](https://docs.python.org/3/library/venv.html)).
+
+#### Regular installation of released version
+Type `pip install yambopy`
+
+#### Local installation from this repository (for latest patches)
+Clone this repository in your local machine or cluster, enter the directory and type `pip install .`
+ 
+#### More information
+Follow the installation steps on the [Yambo wiki](https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy).
+
+Requirements
+------------
+- yambo (>5.0.0): http://www.yambo-code.org/
+- numpy: http://www.numpy.org/
+- scipy: https://www.scipy.org/
+- matplotlib: http://matplotlib.org/
+- netCDF4: http://unidata.github.io/netcdf4-python/
+- lxml: https://lxml.de/
+- pyyaml: https://pyyaml.org/
+- monty: https://pypi.org/project/monty/
+- Quantum Espresso (optional): http://www.quantum-espresso.org/
+
+Troubleshooting, bugs and questions
+-----------------------------------
+Please write a post in the yambopy subsection of the [yambo forum](https://www.yambo-code.eu/forum/viewforum.php?f=35&sid=77b7f6076dea7cdf40432efbc035feb6)
+
+Current development goals
+-------------------------
+- General review and update of all features
+- Brillouin zone paths patch
+- Full support for finite-momentum BSE postprocessing
+- Full documentation & tutorials
+- Increase efficiency of I/O for large database sizes and numbers
+- Test suite
+- Make it easier to add new features
+
+Authors
+------
+Original author:
+- [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/).
+
+Current developers and maintainers:
+- [Fulvio Paleari](http://palful.github.io) (CNR - Nanoscience institute, Modena)
+- [Alejandro Molina Sanchez](http://alexmoratalla.github.io/) (University of Valencia)
+- José Castelo (University of Valencia) 
+
+Active contributors:
+- Claudio Attaccalite
+- Miki Bonacci
+- Jorge Cervantes-Villanueva
+- Riccardo Reho
+- Michele Re Fiorentin
+- You if you want to share your scripts!
+
+Past contributors:
+- Matteo Zanfrognini
+- Alexandre Morlet
+- Davide Romanin
+- Daniel Murphy
+
+The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions!
+
+How to contribute
+-----------------
+If you want to contribute, we suggest the following steps:
+1. Fork this repository
+2. Implement and test your new feature(s) in the forked repo
+3. Create a pull request in order to include your development in the official code
+
+Acknoledgements
+----------------
+- The [Abipy](https://abinit.github.io/abipy/) library developed for the Abinit code was the original inspiration for Yambopy. In particular, abipy's `SkwInterpolator` module for band structure interpolations has been directly imported into yambopy. 
+- Yambopy logos by Claudia Cardoso
+- University of Luxembourg
+- University of Valencia
+- Nanoscience Institute of the Italian National Research Council
+- [MaX](https://www.max-centre.eu/): Materials at the eXascale EU center of excellence
+
+![yambopy_logo](docs/logos/yambopy_square.png)

yambopy-0.3.0/README.md

@@ -0,0 +1,130 @@
+
+![yambopy_text](docs/logos/yambopy_text.png)
+
+yambopy
+=======
+
+Create automatic workflows for yambo and quantum espresso using python. Work directly with netCDF databases.
+Do pre/post-processing, data analysis and plotting for yambo and quantum espresso.
+
+- Yambo official website: http://www.yambo-code.eu/ 
+- Yambo wiki: http://www.yambo-code.org/wiki
+- Yambo Github page [download yambo & yambopy]: https://github.com/yambo-code/yambo
+
+
+Documentation
+-------------
+
+The main usage of yambopy is by importing its modules in the user's own scripts, such as:
+```
+from yambopy import *
+from qepy import *
+```
+There is also a command line interface feature. Just type
+```
+yambopy 
+```
+on terminal to see the options. Typing `yambopy [option]` will show the related help message.
+
+You can find explained tutorials and a partial 
+documentation on the Yambo wiki page: https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy
+
+The tutorials contain examples scripts illustrating how to use some of the features: they are intended to be copied, modified and adapted to other use cases and to your ideas and needs. 
+
+Additional information about capabilities and usage are available inside the tutorial folder and by reading the docstrings of the various classes. Keep in mind that a basic knowledge of python (`numpy` and `matplotlib` packages) will greatly help while using yambopy. 
+
+Features
+--------
+- Create Yambo and Quantum Espresso input files from python
+- Collect and manipulate the human-readable output data for analysis
+- Automatic submissions of calculations (e.g., custom workflows for convergence or multi-executable runs)
+- Access Yambo netCDF databases and Quantum Espresso xml files
+- Analyse, interpolate and plot the results in various ways using matplotlib
+- Visualize advanced quantities such as:
+  -  dielectric function, exciton weights in k and q-space, electron-phonon matrix elements...
+- [Aiida](https://github.com/aiidateam) plugin for Yambo-Aiida workflows 
+- Tutorials
+
+Installation
+------------
+
+Make sure that you have a suitable python environment (crated for example with [conda](https://docs.conda.io/projects/miniconda/en/latest/) or [venv](https://docs.python.org/3/library/venv.html)).
+
+#### Regular installation of released version
+Type `pip install yambopy`
+
+#### Local installation from this repository (for latest patches)
+Clone this repository in your local machine or cluster, enter the directory and type `pip install .`
+ 
+#### More information
+Follow the installation steps on the [Yambo wiki](https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy).
+
+Requirements
+------------
+- yambo (>5.0.0): http://www.yambo-code.org/
+- numpy: http://www.numpy.org/
+- scipy: https://www.scipy.org/
+- matplotlib: http://matplotlib.org/
+- netCDF4: http://unidata.github.io/netcdf4-python/
+- lxml: https://lxml.de/
+- pyyaml: https://pyyaml.org/
+- monty: https://pypi.org/project/monty/
+- Quantum Espresso (optional): http://www.quantum-espresso.org/
+
+Troubleshooting, bugs and questions
+-----------------------------------
+Please write a post in the yambopy subsection of the [yambo forum](https://www.yambo-code.eu/forum/viewforum.php?f=35&sid=77b7f6076dea7cdf40432efbc035feb6)
+
+Current development goals
+-------------------------
+- General review and update of all features
+- Brillouin zone paths patch
+- Full support for finite-momentum BSE postprocessing
+- Full documentation & tutorials
+- Increase efficiency of I/O for large database sizes and numbers
+- Test suite
+- Make it easier to add new features
+
+Authors
+------
+Original author:
+- [Henrique Pereira Coutada Miranda](http://henriquemiranda.github.io/).
+
+Current developers and maintainers:
+- [Fulvio Paleari](http://palful.github.io) (CNR - Nanoscience institute, Modena)
+- [Alejandro Molina Sanchez](http://alexmoratalla.github.io/) (University of Valencia)
+- José Castelo (University of Valencia) 
+
+Active contributors:
+- Claudio Attaccalite
+- Miki Bonacci
+- Jorge Cervantes-Villanueva
+- Riccardo Reho
+- Michele Re Fiorentin
+- You if you want to share your scripts!
+
+Past contributors:
+- Matteo Zanfrognini
+- Alexandre Morlet
+- Davide Romanin
+- Daniel Murphy
+
+The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions!
+
+How to contribute
+-----------------
+If you want to contribute, we suggest the following steps:
+1. Fork this repository
+2. Implement and test your new feature(s) in the forked repo
+3. Create a pull request in order to include your development in the official code
+
+Acknoledgements
+----------------
+- The [Abipy](https://abinit.github.io/abipy/) library developed for the Abinit code was the original inspiration for Yambopy. In particular, abipy's `SkwInterpolator` module for band structure interpolations has been directly imported into yambopy. 
+- Yambopy logos by Claudia Cardoso
+- University of Luxembourg
+- University of Valencia
+- Nanoscience Institute of the Italian National Research Council
+- [MaX](https://www.max-centre.eu/): Materials at the eXascale EU center of excellence
+
+![yambopy_logo](docs/logos/yambopy_square.png)

yambopy-0.3.0/pyproject.toml

@@ -0,0 +1,51 @@
+[build-system]
+requires = ["setuptools", "setuptools-scm"]
+build-backend = "setuptools.build_meta"
+#requires = ["flit_core"]
+#build-backend = "flit_core.buildapi"
+[project]
+name = "yambopy"
+version = "0.3.0"
+authors = [
+  { name="Fulvio Paleari", email="fulvio.paleari@nano.cnr.it" },
+  { name="Alejandro Molina-Sanchez", email="alejandro.molina@uv.es" },
+  { name="Henrique Miranda" },
+]
+description = "Yambopy: a pre/post-processing tool for Yambo"
+readme = "README.md"
+requires-python = ">=3.6"
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
+    "Operating System :: OS Independent",
+    "Development Status :: 3 - Alpha",
+]
+dependencies = [ "numpy", "scipy", "netCDF4", "matplotlib", "pyyaml", "lxml", "monty"]
+[project.urls]
+"Homepage" = "https://github.com/yambo-code/yambopy"
+"Documentation" = "https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy"
+[project.scripts]
+yambopy="yambocommandline.scripts.yambopy:YambopyCmd"
+[tool.setuptools]
+packages = ['yambopy',
+            'yambopy.io',
+            'yambopy.dbs',
+            'yambopy.bse',
+            'yambopy.rt',
+            'yambopy.double_grid',
+            'yambopy.data',
+            'yambopy.plot',
+            'yambopy.em1s',
+            'yambopy.tools',
+            'yambopy.common',
+            'yambopy.gkkp',
+            'yambopy.flow',
+            'yambopy.nl',
+            'qepy',
+            'qepy.upf_interface',
+            'qepy.data.pseudos',
+            'schedulerpy',
+            'yamboparser',
+            'yambocommandline',
+            'yambocommandline.commands',]
+

yambopy-0.3.0/pytest.ini

@@ -0,0 +1,2 @@
+[pytest]
+testpaths = yambopy schedulerpy qepy yamboparser

yambopy-0.3.0/qepy/__init__.py

@@ -0,0 +1,34 @@
+# Copyright (C) 2018 Henrique Pereira Coutada Miranda
+# All rights reserved.
+#
+# This file is part of yambopy
+#
+"""
+Scripts to manipulate Quantum Espresso input files
+
+Also able to read output files in xml format (datafile.xml or datafile-schema.xml)
+
+"""
+import os
+
+class qepyenv():
+    PW = "pw.x"
+    PH = "ph.x"
+    DYNMAT = "dynmat.x"
+    PSEUDODIR = os.path.join(os.path.dirname(__file__),'data','pseudos')
+    CONV_THR = 1e-8
+
+from qepy.xml import *
+from qepy.bravais import *
+from qepy.pw import *
+from qepy.pwxml import *
+from qepy.projwfc import *
+from qepy.projwfcxml import *
+from qepy.ph import *
+from qepy.dynmat import *
+from qepy.matdyn import *
+from qepy.lattice import *
+from qepy.unfolding import *
+from qepy.unfoldingyambo import *
+from qepy.supercell import *
+from qepy.upf_interface.ppupf import *

yambopy-0.3.0/qepy/auxiliary.py

@@ -0,0 +1,23 @@
+# Copyright (C) 2015 Henrique Pereira Coutada Miranda, Alejandro Molina-Sanchez
+# All rights reserved.
+#
+# This file is part of yambopy
+#
+from builtins import range
+from builtins import object
+import numpy as np
+import os
+
+def float_from_string(x):
+  """
+  Convert a string in a float 
+  """
+  y=[]
+  for t in x.split():
+    try:
+      y.append(float(t))
+    except ValueError:
+      pass
+  return y
+
+

yambopy-0.3.0/qepy/bravais.py

@@ -0,0 +1,175 @@
+#
+# This file is part of yambopy
+#
+import numpy as np
+from qepy import xml
+
+"""
+This file contains a list of functions to deal with Bravais lattices
+"""
+
+def get_ibrav(datafile_xml):
+    """
+    Get ibrav number (as string) from QE data-file-schema.xml
+    
+    [NB] datafile_xml must be in the form:
+    
+        datafile_xml = ET.parse( "PREFIX.save/data-file-schema.xml" )
+    """
+    
+    ibrav = xml.get_xml_attrib(datafile_xml,'atomic_structure','bravais_index',repeated=True)
+    return ibrav
+
+def lattice_dictionary(ibrav):
+    """
+    Dictionary with text descriptions for ibrav numbers
+    """    
+    bravais_lattices = {
+    0 : 'free',
+    1 : 'cubic P (sc)',
+    2 : 'cubic F (fcc)',
+    3 : 'cubic I (bcc)',
+    4 : 'Hexagonal and Trigonal P',
+    5 : 'Trigonal R, 3fold axis c',
+    6 : 'Tetragonal P (st)',
+    7 : 'Tet ragonal I (bct)',
+    8 : 'Orthorhombic P',
+    9 : 'Orthorhombic base-centered(bco)',
+    10 : 'Orthorhombic face-centered',
+    11 : 'Orthorhombic body-centered',
+    12 : 'Monoclinic P, unique axis c',
+    13 : 'Monoclinic base-centered',
+    14 : 'Triclinic'
+    }
+    try: bravais_lattices[ibrav]
+    except KeyError: print("This lattice type is not implemented ):")
+    else: return bravais_lattices[ibrav]
+    
+def lattice_type(ibrav,cell):
+    """
+    Input: specific lattice type (ibrav) and cell parameters (as list)
+    Output: lattice vectors 
+    """
+    ibrav = int(ibrav)
+    lattice = lattice_dictionary(ibrav)
+    sqrt = np.sqrt
+    
+    if lattice=='Hexagonal and Trigonal P':
+        a    = cell[0]
+        c_a  = cell[2] #c/a
+        vecs = a*np.array([ [  1.,          0.,  0. ], 
+                            [-0.5, sqrt(3.)/2.,  0. ],
+                            [  0.,          0., c_a ] ])
+    if lattice=='free':
+        vecs = np.array([ datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a1").text.split(),
+                          datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a2").text.split(),
+                          datafile_xml.find("CELL/DIRECT_LATTICE_VECTORS/a3").text.split() ]).astype(float)
+    if lattice=='cubic P (sc)':
+        a    = cell[0]
+        vecs = a*np.array([ [ 1., 0., 0. ],
+                            [ 0., 1., 0. ],
+                            [ 0., 0., 1. ] ])
+    if lattice== 'cubic F (fcc)':
+        a    = cell[0]
+        vecs = a/2.*np.array([ [-1., 0., 1. ],
+                               [ 0., 1., 1. ],
+                               [-1., 1., 0. ] ]) 
+    if lattice=='cubic I (bcc)':
+        a    = cell[0]
+        vecs = a/2.*np.array([ [ 1., 1., 1. ],
+                               [-1., 1., 1. ],
+                               [-1.,-1., 0. ] ])
+    if lattice=='Trigonal R, 3fold axis c':
+        a    = cell[0]
+        c_g  = cell[3] #cos(gamma)
+        tx, ty, tz = [ sqrt((1.-c_g)/2.), sqrt((1.-c_g)/6.), sqrt((1.+2*c_g)/3.) ]
+        vecs = a*np.array([ [ tx,  -ty, tz ],
+                            [ 0., 2*ty, tz ],
+                            [-tx,  -ty, tz ] ]) 
+    if lattice=='Tetragonal P (st)':
+        a    = cell[0]
+        c_a  = cell[2]
+        vecs = a*np.array([ [ 1., 0.,  0. ],
+                            [ 0., 1.,  0. ],
+                            [ 0., 0., c_a ] ])
+    if lattice=='Tetragonal I (bct)':
+        a    = cell[0]
+        c_a  = cell[2]
+        vecs = a/2.*np.array([ [ 1.,-1., c_a ],
+                               [ 1., 1., c_a ],
+                               [-1.,-1., c_a ] ])
+    if lattice=='Orthorhombic P':
+        a    = cell[0]
+        b_a  = cell[1] #b/a
+        c_a  = cell[2]
+        vecs = a*np.array([ [ 1.,  0.,  0. ],
+                            [ 0., b_a,  0. ],
+                            [ 0.,  0., c_a ] ])
+    if lattice=='Orthorhombic base-centered(bco)':
+        a    = cell[0]
+        b_a  = cell[1]
+        c_a  = cell[2]
+        vecs = a*np.array([ [ 1./2., b_a/2.,  0. ],
+                            [-1./2., b_a/2.,  0. ],
+                            [    0.,     0., c_a ] ])
+    if lattice=='Orthorhombic face-centered':
+        a    = cell[0]
+        b_a  = cell[1]
+        c_a  = cell[2]
+        vecs = a/2.*np.array([ [ 1.,  0., c_a ],
+                               [ 1., b_a,  0. ],
+                               [ 0., b_a, c_a ] ])
+    if lattice=='Orthorhombic body-centered':
+        a    = cell[0]
+        b_a  = cell[1]
+        c_a  = cell[2]
+        vecs = a/2.*np.array([ [ 1., b_a, c_a ],
+                               [-1., b_a, c_a ],
+                               [-1.,-b_a, c_a ] ])
+    if lattice=='Monoclinic P, unique axis c':
+        a    = cell[0]
+        b_a  = cell[1]
+        c_a  = cell[2]
+        c_g  = cell[3]
+        s_g  =+sqrt(1.-c_g*c_g)
+        vecs = a*np.array([ [      1.,      0.,  0. ],
+                            [ b_a*c_g, b_a*s_g,  0. ],
+                            [      0.,      0., c_a ] ])
+    if lattice=='Monoclinic base-centered':
+        a    = cell[0]
+        b_a  = cell[1]
+        c_a  = cell[2]
+        c_g  = cell[3]
+        s_g  =+sqrt(1.-c_g*c_g)
+        vecs = a*np.array([ [   1./2.,      0.,-c_a/2. ],
+                            [ b_a*c_g, b_a*s_g,     0. ],
+                            [   1./2.,      0., c_a/2. ] ])
+    if lattice=='Triclinic':
+        a    = cell[0]
+        b_a  = cell[1]
+        c_a  = cell[2]
+        c_a  = cell[3] #cos(alpha)
+        c_b  = cell[4] #cos(beta) 
+        c_g  = cell[5] #cos(gamma)
+        s_g  =+sqrt(1.-c_g*c_g)
+        V2   = a**6.*b_a**2.*c_a**2.*(1.+2.*c_a*c_b*c_g-c_a*c_a-c_b*c_b-c_g*c_g)
+        vecs = a*np.array([ [      1.,      0., 0. ],
+                            [ b_a*c_g, b_a*s_g, 0. ],
+                            [ c_a*c_b, c_a*(c_a-c_b*c_g)/s_g, c_a*sqrt(V2)/(a*b_a*a*c_a*a)/s_g ] ])  
+    #
+    try: vecs
+    except NameError: print("This lattice type is not implemented ):")
+    else: return vecs
+
+def crys_to_car(lattice_vectors,reciprocal_space=False):
+    """ Calculation of the metric tensor in real or reciprocal space
+    
+        Input:
+            - Lattice vectors (real space)
+    """
+    
+    #Metric tensor
+    G = np.array([ [np.dot(a1,a2) for a1 in lattice_vectors] for a2 in lattice_vectors ])
+    #Metric tensor in reciprocal space
+    if reciprocal_space: return np.linalg.inv(G)
+    else: return G