Differences

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--- tools:ase [2015/09/17 07:10] – oschuett
+++ tools:ase [2021/01/19 11:49] (current) – oschuett
@@ Line 1: / Line 1: @@
 ====== Atomic Simulation Environment ======
-The Atomistic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.
+The Atomistic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.
-The ASE comes with a plugin, a so-called calculator, for running simulations with CP2K. The source code of the calculator is in the file [[https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/cp2k.py | ase/calculators/cp2k.py]]. It's documentation can be found [[https://wiki.fysik.dtu.dk/ase/ase/calculators/cp2k.html | here ]].
+The ASE comes with a plugin, a so-called calculator, for running simulations with CP2K. The source code of the calculator is in the file [[https://gitlab.com/ase/ase/blob/master/ase/calculators/cp2k.py | ase/calculators/cp2k.py]]. It's documentation can be found [[https://wiki.fysik.dtu.dk/ase/ase/calculators/cp2k.html | here ]].
 For more information about ASE in general visit their [[https://wiki.fysik.dtu.dk/ase/ | project page]]
@@ Line 12: / Line 12: @@
 $ python
 >>> from ase.calculators.cp2k import CP2K
->>> from ase.structure import molecule
+>>> from ase.build import molecule
 >>> calc = CP2K()
 >>> atoms = molecule('H2O', calculator=calc)
@@ Line 20: / Line 20: @@
 </code>
-For more examples have a look at the test suite in [[ https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/cp2k | ase/test/cp2k]].
+For more examples have a look at the test suite in [[ https://gitlab.com/ase/ase/tree/master/ase/test/calculator/cp2k | ase/test/calculator/cp2k]].
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