From 9615096590053e9c3b8481ebcddec5deb291d083 Mon Sep 17 00:00:00 2001 From: Sarath Date: Thu, 11 Jul 2024 13:37:02 +0200 Subject: [PATCH 1/2] update hcp structures --- src/pyscal3/data/structure_data.yaml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/pyscal3/data/structure_data.yaml b/src/pyscal3/data/structure_data.yaml index aff3e0a..83778cf 100644 --- a/src/pyscal3/data/structure_data.yaml +++ b/src/pyscal3/data/structure_data.yaml @@ -63,19 +63,19 @@ hcp: primitive: species: [1, 1] box: - - [0.5, -0.866, 0.0] - - [0.5, 0.866, 0.0] + - [1.0, 0.0, 0.0] + - [-0.5, 0.866, 0.0] - [0.0, 0.0, 1.633] positions: - - [0.3333333333333333, 0.6666666666666667, 0.25] - - [0.6666666666666667, 0.3333333333333333, 0.75] + - [0.0, 0.0, 0.0] + - [0.3334, 0.6667, 0.5] dhcp: primitive: species: [1, 1, 1, 1] box: - - [0.5, -0.866, 0.0] - - [0.5, 0.866, 0.0] + - [1.0, 0.0, 0.0] + - [-0.5, 0.866, 0.0] - [0.0, 0.0, 3.266] positions: - [0.0, 0.0, 0.0] From c2d39bf16016d446fb45627b87fb4ad0779c5a4e Mon Sep 17 00:00:00 2001 From: Sarath Date: Thu, 11 Jul 2024 13:37:09 +0200 Subject: [PATCH 2/2] =?UTF-8?q?Bump=20version:=203.2.5=20=E2=86=92=203.2.6?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .bumpversion.cfg | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.bumpversion.cfg b/.bumpversion.cfg index bc0df21..8ec5679 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 3.2.5 +current_version = 3.2.6 commit = True tag = True diff --git a/setup.py b/setup.py index b8c9bc4..071565e 100644 --- a/setup.py +++ b/setup.py @@ -7,7 +7,7 @@ setup( name='pyscal3', - version='3.2.5', + version='3.2.6', author='Sarath Menon', author_email='sarath.menon@pyscal.org', description='Python library written in C++ for calculation of local atomic structural environment',