From 2aa0ce68ba8eb7d5b0e8255b4ca85962b2331454 Mon Sep 17 00:00:00 2001 From: Lucas Hale <lucas.hale@nist.gov> Date: Wed, 1 Jun 2022 12:55:15 -0400 Subject: [PATCH] version 1.4.5 bump --- MANIFEST.in | 2 ++ UPDATES.rst | 25 +++++++++++++++++++++++++ atomman/VERSION | 2 +- requirements.txt | 2 +- setup.py | 2 +- 5 files changed, 30 insertions(+), 3 deletions(-) diff --git a/MANIFEST.in b/MANIFEST.in index 78e8c7c4..68d60a23 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,5 +1,7 @@ include README.rst include atomman/VERSION +include UPDATES.rst +include LICENSE.TXT include atomman/core/*.pyx include atomman/core/*.pxd diff --git a/UPDATES.rst b/UPDATES.rst index a6bde3df..58f698f2 100644 --- a/UPDATES.rst +++ b/UPDATES.rst @@ -1,6 +1,31 @@ Updates ======= +Version 1.4.5 +------------- + +- **atomman.defect.FreeSurface** now has a unique_shifts() method that uses + crystal symmetry to filter out most symmetrically equivalent termination + planes. + +- **atomman.dump.primitive_cell** has been added that uses spglib to take an + atomic system and return a new system corresponding to the identified + primitive unit cell. + +- **atomman.dump.phonopy_Atoms** is updated for newer versions of phonopy. + +- **strain** methods have been added to **atomman.defect.VolterraDislocation** + and its subclasses to provide the strain associated with the dislocation + solutions. Stress and displacement methods in **atomman.defect.Stroh** have + been adjusted to improve calculation speed. + +- **atomman.defect.pn_arctan_disldensity** added and + **atomman.defect.pn_arctan_disregistry** updated for consistency and new + options. These give classic Peierls-Nabarro dislocation width models. + +- **load_table** method has been added to **atomman.cluster.BondAngleMap** + allowing for the data generated by save_table to be read back in. + Version 1.4.4 ------------- diff --git a/atomman/VERSION b/atomman/VERSION index e1df5de7..03e5161d 100644 --- a/atomman/VERSION +++ b/atomman/VERSION @@ -1 +1 @@ -1.4.4 \ No newline at end of file +1.4.5 \ No newline at end of file diff --git a/requirements.txt b/requirements.txt index d3689de9..5e354edb 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,4 +8,4 @@ matplotlib cython requests toolz -potentials==0.3.1 \ No newline at end of file +potentials==0.3.4 \ No newline at end of file diff --git a/setup.py b/setup.py index 27e8a3d2..581cabca 100644 --- a/setup.py +++ b/setup.py @@ -64,7 +64,7 @@ def getreadme(): 'cython', 'requests', 'toolz', - 'potentials==0.3.3' + 'potentials==0.3.4' ], include_package_data = True, zip_safe = False