From ab0c5bd8defe6aeac98026938d9079a8fa13e518 Mon Sep 17 00:00:00 2001 From: Kamal Choudhary Date: Mon, 19 Jul 2021 14:55:26 -0400 Subject: [PATCH] Develop (#193) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. Co-authored-by: tavazza Co-authored-by: knc6 --- docs/source/databases.rst | 7 ++++--- jarvis/__init__.py | 2 +- setup.py | 3 ++- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/docs/source/databases.rst b/docs/source/databases.rst index d6557378..b4ff6903 100644 --- a/docs/source/databases.rst +++ b/docs/source/databases.rst @@ -13,9 +13,10 @@ Database name Number of data-points Description ``stm`` 1132 2D materials STM images in JARVIS-STM database ``wtbh_electron`` 1440 3D and 2D materials Wannier tight-binding Hamiltonian dtaabase for electrons with spin-orbit coupling - in JARVIS-WTB -``wtbh_phonon`` 1440 3D and 2D materials Wannier tight-binding Hamiltonian - for phonons at Gamma with finite difference + in JARVIS-WTB (Keyword: 'WANN') +``wtbh_phonon`` 15502 3D and 2D materials Wannier tight-binding Hamiltonian + for phonons at Gamma with finite difference + (Keyword:FD-ELAST) ``jff`` 2538 Various 3D materials properties in JARVIS-FF database computed with several force-fields ``edos_pdos`` 48469 Normalized electron and phonon density of states with diff --git a/jarvis/__init__.py b/jarvis/__init__.py index 8ef7228e..3bbe7577 100644 --- a/jarvis/__init__.py +++ b/jarvis/__init__.py @@ -1,2 +1,2 @@ """Version number.""" -__version__ = "2021.07.18" +__version__ = "2021.07.19" diff --git a/setup.py b/setup.py index e0375960..64fdfd7a 100644 --- a/setup.py +++ b/setup.py @@ -11,7 +11,7 @@ setup( name="jarvis-tools", - version="2021.07.18", + version="2021.07.19", long_description=long_d, install_requires=[ "numpy>=1.19.5", @@ -27,6 +27,7 @@ package_data={ "jarvis.core": [ "Elements.json", + "magpie.json", "element_charge.json", "atom_init.json", ],