From 75e77daebf47b8e1283437ae62ee6c398556558c Mon Sep 17 00:00:00 2001 From: Sarath Date: Thu, 20 Jun 2024 18:25:18 +0200 Subject: [PATCH 1/2] update jobdict --- atomrdf/workflow/jobdict.yml | 43 ++++++++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) diff --git a/atomrdf/workflow/jobdict.yml b/atomrdf/workflow/jobdict.yml index e69de29..c220b8a 100644 --- a/atomrdf/workflow/jobdict.yml +++ b/atomrdf/workflow/jobdict.yml @@ -0,0 +1,43 @@ +sample: + initial: string-id + final: string-id +structure: + initial: System obj + final: System obj +intermediate: False +method: MolecularStatics/MolecularDynamics/DensityFunctionalTheory/EquationOfState/QuasiHarmonicModel +path: job path folder +dof: + - AtomicPosition + - CellVolume + - CellShape +inputs: + - label: + unit: + value: +outputs: + - label: + unit: + value: +workflow_manager: + uri: +software: + - uri: + label: + +#special keys +#DFT +encut: +kpoint_grid: +kpoint_type: +xc_functional: + +#MD +ensemble: CanonicalEnsemble/MicrocanonicalEnsemble/IsothermalIsobaricEnsemble/IsoenthalpicIsobaricEnsemble/GrandCanonicalEnsemble +temperature: +pressure: +potential: + type: + uri: + label: + From b29bfa20057cea5920914332792060be88f03e4d Mon Sep 17 00:00:00 2001 From: Sarath Date: Fri, 21 Jun 2024 14:06:43 +0200 Subject: [PATCH 2/2] =?UTF-8?q?Bump=20version:=200.8.14=20=E2=86=92=200.8.?= =?UTF-8?q?15?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .bumpversion.cfg | 2 +- CITATION.cff | 2 +- setup.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.bumpversion.cfg b/.bumpversion.cfg index d938d34..fc2062d 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 0.8.14 +current_version = 0.8.15 commit = True tag = False diff --git a/CITATION.cff b/CITATION.cff index 767d7aa..e21d395 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -19,4 +19,4 @@ url: 'https://atomrdf.pyscal.org' license: "MIT" repository-code: https://github.com/pyscal/atomRDF type: software -version: 0.8.14 +version: 0.8.15 diff --git a/setup.py b/setup.py index 3d0bf85..8b7d98d 100644 --- a/setup.py +++ b/setup.py @@ -6,7 +6,7 @@ setup( name='atomrdf', - version='0.8.14', + version='0.8.15', author='Abril Azocar Guzman, Sarath Menon', author_email='sarath.menon@pyscal.org', description='Ontology based structural manipulation and quering',