IPKM/mdevaluate
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sebastiankloth 2022-04-27 14:23:08 +02:00
parent 36a5d02b8c
commit 635cd51f7a
3 changed files with 2 additions and 3 deletions
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2
mdevaluate/__init__.py
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@ -11,7 +11,7 @@ from . import autosave
from . import reader from . import reader
from .logging import logger from .logging import logger
__version__ = '2022.1.dev1' __version__ = '22.5.dev1'
def open(directory='', topology='*.tpr', trajectory='*.xtc', cached=False, def open(directory='', topology='*.tpr', trajectory='*.xtc', cached=False,

1
mdevaluate/reader.py
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@ -184,7 +184,6 @@ def correct_nojump_matrixes_for_whole(trajectory):
def energy_reader(file, energies=None): def energy_reader(file, energies=None):
read_energy(file, energies=None):
"""Reads an gromacs energy file and output the data in a pandas DataFrame. """Reads an gromacs energy file and output the data in a pandas DataFrame.
Args: Args:
file: Filename of the energy file file: Filename of the energy file

2
setup.py
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@ -22,6 +22,6 @@ setup(
'index-xtc = mdevaluate.cli:run' 'index-xtc = mdevaluate.cli:run'
] ]
}, },
version='2022.1.dev1', version='22.5.dev1',
requires=['numpy', 'scipy'], requires=['numpy', 'scipy'],
) )