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Fixing bug with specific number of groups + buid cleanup.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,16 +1,17 @@ | ||
| name: ttclust | ||
| channels: | ||
| - defaults | ||
| - conda-forge | ||
| dependencies: | ||
| - argcomplete | ||
| - cython | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - pandas | ||
| - scipy >= 0.18 | ||
| - conda-forge::mdtraj | ||
| - scikit-learn | ||
| - conda-forge::prettytable | ||
| - numba | ||
| name: ttclust | ||
| channels: | ||
| - defaults | ||
| - conda-forge | ||
| dependencies: | ||
| - argcomplete | ||
| - cython | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - pandas | ||
| - scipy >= 0.18 | ||
| - mdtraj>=1.9.6 | ||
| - pip | ||
| - scikit-learn | ||
| - prettytable | ||
| - numba |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,20 +1,17 @@ | ||
| name: ttclust | ||
| channels: | ||
| - defaults | ||
| - conda-forge | ||
| dependencies: | ||
| - argcomplete | ||
| - cython | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - pandas | ||
| - scipy >= 0.18 | ||
| - mdtraj | ||
| - pip | ||
| - scikit-learn | ||
| - prettytable | ||
| - numba | ||
| - hashlib | ||
| - pip: | ||
| - hlib | ||
| name: ttclust | ||
| channels: | ||
| - defaults | ||
| - conda-forge | ||
| dependencies: | ||
| - argcomplete | ||
| - cython | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - pandas | ||
| - scipy >= 0.18 | ||
| - mdtraj>=1.9.6 | ||
| - pip | ||
| - scikit-learn | ||
| - prettytable | ||
| - numba |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,74 +1,72 @@ | ||
| #{% set name = "ttclust" %} | ||
| #{% set version = "4.5.6" %} | ||
| {% set data = load_setup_py_data() %} | ||
|
|
||
| package: | ||
| name: "ttclust" | ||
| version: "{{ data.get('version') }}" | ||
|
|
||
| #source: | ||
| # url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz | ||
| # sha256: 205a41d04f11a9e6ce25987d002887b57e584565737d023f0caae1e1152cd3d9 | ||
|
|
||
| source: | ||
| path: ../ | ||
|
|
||
|
|
||
| chanels: | ||
| - tubiana | ||
| - conda-forge | ||
| build: | ||
| number: 0 | ||
| noarch: python | ||
| script: "{{ PYTHON }} setup.py install --single-version-externally-managed --record=record.txt " | ||
| entry_points: | ||
| - ttclust = ttclust.ttclust:main | ||
|
|
||
| requirements: | ||
| build: | ||
| - python | ||
| - cython | ||
| - mdtraj | ||
| - argcomplete | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - prettytable | ||
| - pandas | ||
| - scikit-learn | ||
| - prettytable | ||
| - numba | ||
|
|
||
| run: | ||
| - python | ||
| - mdtraj | ||
| - argcomplete | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - prettytable | ||
| - pandas | ||
| - scikit-learn | ||
| - prettytable | ||
| - numba | ||
|
|
||
|
|
||
| test: | ||
| imports: | ||
| - ttclust | ||
|
|
||
| about: | ||
| home: 'https://github.com/tubiana/TTClust' | ||
| license: 'GPL-3.0' | ||
| license_family: 'GPL' | ||
| license_file: '../LICENSE' | ||
| summary: 'TTclust is a tool to clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)' | ||
| doc_url: '' | ||
| dev_url: '' | ||
|
|
||
| extra: | ||
| recipe-maintainers: | ||
| - '[email protected]' | ||
|
|
||
|
|
||
|
|
||
| #{% set name = "ttclust" %} | ||
| #{% set version = "4.5.6" %} | ||
| {% set data = load_setup_py_data() %} | ||
|
|
||
| package: | ||
| name: "ttclust" | ||
| version: "{{ data.get('version') }}" | ||
|
|
||
| #source: | ||
| # url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz | ||
| # sha256: 205a41d04f11a9e6ce25987d002887b57e584565737d023f0caae1e1152cd3d9 | ||
|
|
||
| source: | ||
| path: ../ | ||
|
|
||
|
|
||
| channels: | ||
| - tubiana | ||
| - conda-forge | ||
| build: | ||
| number: 0 | ||
| noarch: python | ||
| script: "{{ PYTHON }} -m pip install . --no-deps -vv" | ||
| entry_points: | ||
| - ttclust = ttclust.ttclust:main | ||
|
|
||
| requirements: | ||
| build: | ||
| - python | ||
| - cython | ||
| - mdtraj>=1.9.6 | ||
| - argcomplete | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - pandas | ||
| - scikit-learn | ||
| - prettytable | ||
| - numba | ||
|
|
||
| run: | ||
| - python | ||
| - mdtraj | ||
| - argcomplete | ||
| - progressbar2 | ||
| - matplotlib | ||
| - numpy | ||
| - prettytable | ||
| - pandas | ||
| - scikit-learn | ||
| - numba | ||
|
|
||
|
|
||
| test: | ||
| imports: | ||
| - ttclust | ||
|
|
||
| about: | ||
| home: 'https://github.com/tubiana/TTClust' | ||
| license: 'GPL-3.0' | ||
| license_family: 'GPL' | ||
| license_file: '../LICENSE' | ||
| summary: 'TTclust is a tool to clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)' | ||
| doc_url: '' | ||
| dev_url: '' | ||
|
|
||
| extra: | ||
| recipe-maintainers: | ||
| - '[email protected]' | ||
|
|
||
|
|
||
|
|
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,18 +1,18 @@ | ||
| # | ||
| ######## Requierement package for TrajectoryClustering.py ###### | ||
| # | ||
| #To use it, simply write "sudo pip install -r requirements.txt" | ||
| ###### Requirements without Version Specifiers ###### | ||
| cython | ||
| argparse | ||
| argcomplete | ||
| progressbar2 | ||
| matplotlib | ||
| numpy | ||
| pandas | ||
| prettytable | ||
| scipy >= 0.18 | ||
| scitkit-learn | ||
| mdtraj >= 1.7 | ||
| numba | ||
| # | ||
| ######## Requierement package for TrajectoryClustering.py ###### | ||
| # | ||
| #To use it, simply write "sudo pip install -r requirements.txt" | ||
| ###### Requirements without Version Specifiers ###### | ||
| cython | ||
| argparse | ||
| argcomplete | ||
| progressbar2 | ||
| matplotlib | ||
| numpy | ||
| pandas | ||
| prettytable | ||
| scipy >= 0.18 | ||
| scitkit-learn | ||
| mdtraj >= 1.7 | ||
| numba | ||
| hashlib |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,44 +1,43 @@ | ||
| from setuptools import setup, find_packages | ||
|
|
||
| MAJOR = 4 | ||
| MINOR = 10 | ||
| PATCH = 3 | ||
| VERSION = "{}.{}.{}".format(MAJOR, MINOR, PATCH) | ||
|
|
||
| with open("ttclust/version.py", "w") as f: | ||
| f.write("__version__ = '{}'\n".format(VERSION)) | ||
|
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|
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| setup( | ||
| name='ttclust', | ||
| version=VERSION, | ||
| url='https://github.com/tubiana/TTClust', | ||
| license='GPL3', | ||
| author='Thibault Tubiana', | ||
| author_email='[email protected]', | ||
| description='TTclust : A molecular simulation clustering program', | ||
| platforms=["Linux", "Solaris", "Mac OS-X", "darwin", "Unix", "win32"], | ||
| setup_requires = ['cython'], | ||
| install_requires=['argparse', | ||
| 'argcomplete', | ||
| 'cython', | ||
| 'progressbar2', | ||
| 'matplotlib', | ||
| 'numpy', | ||
| 'prettytable', | ||
| 'pandas', | ||
| 'scipy >= 0.18', | ||
| 'scikit-learn', | ||
| 'numba', | ||
| 'hashlib' | ||
| 'mdtraj >= 1.7'], | ||
|
|
||
| entry_points={'console_scripts':['ttclust=ttclust.ttclust:main']}, | ||
| #'gui_scripts':['ttclustGUI=ttclust.ttclustGUI:main'], | ||
|
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|
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|
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| packages=find_packages(), | ||
| ) | ||
| from setuptools import setup, find_packages | ||
|
|
||
| MAJOR = 4 | ||
| MINOR = 10 | ||
| PATCH = 4 | ||
| VERSION = "{}.{}.{}".format(MAJOR, MINOR, PATCH) | ||
|
|
||
| with open("ttclust/version.py", "w") as f: | ||
| f.write("__version__ = '{}'\n".format(VERSION)) | ||
|
|
||
|
|
||
| setup( | ||
| name='ttclust', | ||
| version=VERSION, | ||
| url='https://github.com/tubiana/TTClust', | ||
| license='GPL3', | ||
| author='Thibault Tubiana', | ||
| author_email='[email protected]', | ||
| description='TTclust : A molecular simulation clustering program', | ||
| platforms=["Linux", "Solaris", "Mac OS-X", "darwin", "Unix", "win32"], | ||
| setup_requires = ['cython'], | ||
| install_requires=['argparse', | ||
| 'argcomplete', | ||
| 'cython', | ||
| 'progressbar2', | ||
| 'matplotlib', | ||
| 'numpy', | ||
| 'prettytable', | ||
| 'pandas', | ||
| 'scipy >= 0.18', | ||
| 'scikit-learn', | ||
| 'numba', | ||
| 'mdtraj >= 1.7'], | ||
|
|
||
| entry_points={'console_scripts':['ttclust=ttclust.ttclust:main']}, | ||
| #'gui_scripts':['ttclustGUI=ttclust.ttclustGUI:main'], | ||
|
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|
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| packages=find_packages(), | ||
| ) |
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