From 1cc9b4b2ad36be4547cd27488046feee723c5115 Mon Sep 17 00:00:00 2001 From: Rasha Atwi Date: Sat, 15 Jul 2023 20:51:55 -0400 Subject: [PATCH] Update __version__ from "0.0.3" to "0.0.4" --- mispr/__init__.py | 2 +- mispr/common/pubchem.py | 2 +- mispr/gaussian/database.py | 2 +- mispr/gaussian/firetasks/geo_transformation.py | 2 +- mispr/gaussian/firetasks/parse_outputs.py | 2 +- mispr/gaussian/firetasks/run_calc.py | 2 +- mispr/gaussian/firetasks/write_inputs.py | 2 +- mispr/gaussian/fireworks/break_mol.py | 2 +- mispr/gaussian/fireworks/core.py | 2 +- mispr/gaussian/utilities/db_utilities.py | 2 +- mispr/gaussian/utilities/dbdoc.py | 2 +- mispr/gaussian/utilities/files.py | 2 +- mispr/gaussian/utilities/fw_utilities.py | 2 +- mispr/gaussian/utilities/gout.py | 2 +- mispr/gaussian/utilities/inputs.py | 2 +- mispr/gaussian/utilities/metadata.py | 2 +- mispr/gaussian/utilities/misc.py | 2 +- mispr/gaussian/utilities/mol.py | 2 +- mispr/gaussian/utilities/rdkit.py | 2 +- mispr/gaussian/workflows/base/bde.py | 2 +- mispr/gaussian/workflows/base/binding_energy.py | 2 +- mispr/gaussian/workflows/base/core.py | 2 +- mispr/gaussian/workflows/base/esp.py | 2 +- mispr/gaussian/workflows/base/ip_ea.py | 2 +- mispr/gaussian/workflows/base/nmr.py | 2 +- mispr/hybrid/workflows/core.py | 2 +- mispr/hybrid/workflows/nmr.py | 2 +- mispr/lammps/database.py | 2 +- mispr/lammps/firetasks/parse_outputs.py | 2 +- mispr/lammps/firetasks/run.py | 2 +- mispr/lammps/firetasks/write_inputs.py | 2 +- mispr/lammps/fireworks/core.py | 2 +- mispr/lammps/utilities/opls.py | 2 +- mispr/lammps/utilities/utilities.py | 2 +- mispr/lammps/workflows/base.py | 2 +- setup.py | 2 +- 36 files changed, 36 insertions(+), 36 deletions(-) diff --git a/mispr/__init__.py b/mispr/__init__.py index e3442461..221ce5dc 100644 --- a/mispr/__init__.py +++ b/mispr/__init__.py @@ -1 +1 @@ -__version__ = "0.0.3" \ No newline at end of file +__version__ = "0.0.4" \ No newline at end of file diff --git a/mispr/common/pubchem.py b/mispr/common/pubchem.py index 256f761e..551ca62c 100644 --- a/mispr/common/pubchem.py +++ b/mispr/common/pubchem.py @@ -15,7 +15,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Aug 2022" -__version__ = "0.0.3" +__version__ = "0.0.4" class PubChemRunner: diff --git a/mispr/gaussian/database.py b/mispr/gaussian/database.py index cd9e332e..9393ff2a 100644 --- a/mispr/gaussian/database.py +++ b/mispr/gaussian/database.py @@ -28,7 +28,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger() ch = logging.StreamHandler(stream=sys.stdout) diff --git a/mispr/gaussian/firetasks/geo_transformation.py b/mispr/gaussian/firetasks/geo_transformation.py index b538aaa3..982f9fb5 100644 --- a/mispr/gaussian/firetasks/geo_transformation.py +++ b/mispr/gaussian/firetasks/geo_transformation.py @@ -26,7 +26,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/firetasks/parse_outputs.py b/mispr/gaussian/firetasks/parse_outputs.py index 0d8481ca..1cba6459 100644 --- a/mispr/gaussian/firetasks/parse_outputs.py +++ b/mispr/gaussian/firetasks/parse_outputs.py @@ -48,7 +48,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/firetasks/run_calc.py b/mispr/gaussian/firetasks/run_calc.py index 1cc9fa5b..8935792a 100644 --- a/mispr/gaussian/firetasks/run_calc.py +++ b/mispr/gaussian/firetasks/run_calc.py @@ -35,7 +35,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/firetasks/write_inputs.py b/mispr/gaussian/firetasks/write_inputs.py index cc6e1cea..1d0151df 100644 --- a/mispr/gaussian/firetasks/write_inputs.py +++ b/mispr/gaussian/firetasks/write_inputs.py @@ -20,7 +20,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" @explicit_serialize diff --git a/mispr/gaussian/fireworks/break_mol.py b/mispr/gaussian/fireworks/break_mol.py index 72e3d34f..e22f8902 100644 --- a/mispr/gaussian/fireworks/break_mol.py +++ b/mispr/gaussian/fireworks/break_mol.py @@ -18,7 +18,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/fireworks/core.py b/mispr/gaussian/fireworks/core.py index a9698f53..20f0ae22 100644 --- a/mispr/gaussian/fireworks/core.py +++ b/mispr/gaussian/fireworks/core.py @@ -18,7 +18,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/db_utilities.py b/mispr/gaussian/utilities/db_utilities.py index 46926892..5a15c9aa 100644 --- a/mispr/gaussian/utilities/db_utilities.py +++ b/mispr/gaussian/utilities/db_utilities.py @@ -15,7 +15,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/dbdoc.py b/mispr/gaussian/utilities/dbdoc.py index 87276ed0..7af537ef 100644 --- a/mispr/gaussian/utilities/dbdoc.py +++ b/mispr/gaussian/utilities/dbdoc.py @@ -17,7 +17,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/files.py b/mispr/gaussian/utilities/files.py index f02af0d3..335e25a0 100644 --- a/mispr/gaussian/utilities/files.py +++ b/mispr/gaussian/utilities/files.py @@ -11,7 +11,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/fw_utilities.py b/mispr/gaussian/utilities/fw_utilities.py index 3d7e1c51..fdb0854c 100644 --- a/mispr/gaussian/utilities/fw_utilities.py +++ b/mispr/gaussian/utilities/fw_utilities.py @@ -16,7 +16,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" __credits__ = "Anubhav Jain, Kiran Mathew" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/gout.py b/mispr/gaussian/utilities/gout.py index 630ded29..1a820861 100644 --- a/mispr/gaussian/utilities/gout.py +++ b/mispr/gaussian/utilities/gout.py @@ -20,7 +20,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/inputs.py b/mispr/gaussian/utilities/inputs.py index 50bde11e..e1e7b445 100644 --- a/mispr/gaussian/utilities/inputs.py +++ b/mispr/gaussian/utilities/inputs.py @@ -14,7 +14,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/metadata.py b/mispr/gaussian/utilities/metadata.py index dafebc80..cb8d1fe2 100644 --- a/mispr/gaussian/utilities/metadata.py +++ b/mispr/gaussian/utilities/metadata.py @@ -15,7 +15,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/misc.py b/mispr/gaussian/utilities/misc.py index 38268bf0..4bdddf0b 100644 --- a/mispr/gaussian/utilities/misc.py +++ b/mispr/gaussian/utilities/misc.py @@ -10,7 +10,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/mol.py b/mispr/gaussian/utilities/mol.py index 5f37356c..0fc07e7d 100644 --- a/mispr/gaussian/utilities/mol.py +++ b/mispr/gaussian/utilities/mol.py @@ -23,7 +23,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/utilities/rdkit.py b/mispr/gaussian/utilities/rdkit.py index 365ace48..7eefa276 100644 --- a/mispr/gaussian/utilities/rdkit.py +++ b/mispr/gaussian/utilities/rdkit.py @@ -14,7 +14,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/workflows/base/bde.py b/mispr/gaussian/workflows/base/bde.py index 9d8fc381..193e258c 100644 --- a/mispr/gaussian/workflows/base/bde.py +++ b/mispr/gaussian/workflows/base/bde.py @@ -19,7 +19,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" def get_bde( diff --git a/mispr/gaussian/workflows/base/binding_energy.py b/mispr/gaussian/workflows/base/binding_energy.py index 607f8ef0..a3f16a05 100644 --- a/mispr/gaussian/workflows/base/binding_energy.py +++ b/mispr/gaussian/workflows/base/binding_energy.py @@ -18,7 +18,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/workflows/base/core.py b/mispr/gaussian/workflows/base/core.py index 504c823a..c594e94f 100644 --- a/mispr/gaussian/workflows/base/core.py +++ b/mispr/gaussian/workflows/base/core.py @@ -20,7 +20,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/workflows/base/esp.py b/mispr/gaussian/workflows/base/esp.py index 0fdc67c4..2358ac0f 100644 --- a/mispr/gaussian/workflows/base/esp.py +++ b/mispr/gaussian/workflows/base/esp.py @@ -20,7 +20,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/workflows/base/ip_ea.py b/mispr/gaussian/workflows/base/ip_ea.py index 9cc79b90..59833d72 100644 --- a/mispr/gaussian/workflows/base/ip_ea.py +++ b/mispr/gaussian/workflows/base/ip_ea.py @@ -24,7 +24,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/gaussian/workflows/base/nmr.py b/mispr/gaussian/workflows/base/nmr.py index b0915f24..5cb59534 100644 --- a/mispr/gaussian/workflows/base/nmr.py +++ b/mispr/gaussian/workflows/base/nmr.py @@ -20,7 +20,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Jan 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/hybrid/workflows/core.py b/mispr/hybrid/workflows/core.py index d8e027f9..c8636ab3 100644 --- a/mispr/hybrid/workflows/core.py +++ b/mispr/hybrid/workflows/core.py @@ -20,7 +20,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Oct 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" def run_hybrid_calcs( diff --git a/mispr/hybrid/workflows/nmr.py b/mispr/hybrid/workflows/nmr.py index ea73c802..17643cbd 100644 --- a/mispr/hybrid/workflows/nmr.py +++ b/mispr/hybrid/workflows/nmr.py @@ -23,7 +23,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Oct 2021" -__version__ = "0.0.3" +__version__ = "0.0.4" def get_solvation_structures_nmr( diff --git a/mispr/lammps/database.py b/mispr/lammps/database.py index 0ce1c524..66ce29fa 100644 --- a/mispr/lammps/database.py +++ b/mispr/lammps/database.py @@ -23,7 +23,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger() ch = logging.StreamHandler(stream=sys.stdout) diff --git a/mispr/lammps/firetasks/parse_outputs.py b/mispr/lammps/firetasks/parse_outputs.py index 014adfe1..388a9b5d 100644 --- a/mispr/lammps/firetasks/parse_outputs.py +++ b/mispr/lammps/firetasks/parse_outputs.py @@ -51,7 +51,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/lammps/firetasks/run.py b/mispr/lammps/firetasks/run.py index 24002883..dd3865dc 100644 --- a/mispr/lammps/firetasks/run.py +++ b/mispr/lammps/firetasks/run.py @@ -29,7 +29,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/lammps/firetasks/write_inputs.py b/mispr/lammps/firetasks/write_inputs.py index 670270c6..ba49914c 100644 --- a/mispr/lammps/firetasks/write_inputs.py +++ b/mispr/lammps/firetasks/write_inputs.py @@ -28,7 +28,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/lammps/fireworks/core.py b/mispr/lammps/fireworks/core.py index 9e7c5a59..a7ac15b0 100644 --- a/mispr/lammps/fireworks/core.py +++ b/mispr/lammps/fireworks/core.py @@ -33,7 +33,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/lammps/utilities/opls.py b/mispr/lammps/utilities/opls.py index e722a92a..5880a745 100644 --- a/mispr/lammps/utilities/opls.py +++ b/mispr/lammps/utilities/opls.py @@ -22,7 +22,7 @@ __email__ = "rasha.atwi@stonybrook.edu" __status__ = "Development" __date__ = "Aug 2022" -__version__ = "0.0.3" +__version__ = "0.0.4" logger = logging.getLogger(__name__) diff --git a/mispr/lammps/utilities/utilities.py b/mispr/lammps/utilities/utilities.py index df412350..3573d767 100644 --- a/mispr/lammps/utilities/utilities.py +++ b/mispr/lammps/utilities/utilities.py @@ -19,7 +19,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" def add_ff_labels_to_BADI_lists(ff_list, label): diff --git a/mispr/lammps/workflows/base.py b/mispr/lammps/workflows/base.py index 07f6b6b9..c4141bc6 100644 --- a/mispr/lammps/workflows/base.py +++ b/mispr/lammps/workflows/base.py @@ -33,7 +33,7 @@ __email__ = "matthew.bliss@stonybrook.edu" __status__ = "Development" __date__ = "Apr 2020" -__version__ = "0.0.3" +__version__ = "0.0.4" def lammps_data_fws( diff --git a/setup.py b/setup.py index 355fc455..193b6d99 100644 --- a/setup.py +++ b/setup.py @@ -6,7 +6,7 @@ setuptools.setup( name="mispr", - version="0.0.3", + version="0.0.4", author="Rasha Atwi, Matthew Bliss", author_email="rasha.atwi@stonybrook.edu, matthew.bliss@stonybrook.edu", description="mispr contains FireWorks workflows for Materials Science",