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mocca's Issues

Install fails: The 'sklearn' PyPI package is deprecated, use 'scikit-learn'

When attempting to install the mocca package, it fails due to the sklearn being depreciated, and should be replaced with scikit-learn. I was able to install by setting the environmental variable, but this isn't ideal.

  error: subprocess-exited-with-error
  
  × python setup.py egg_info did not run successfully.
  │ exit code: 1
  ╰─> [18 lines of output]
      The 'sklearn' PyPI package is deprecated, use 'scikit-learn'
      rather than 'sklearn' for pip commands.
      
      Here is how to fix this error in the main use cases:
      - use 'pip install scikit-learn' rather than 'pip install sklearn'
      - replace 'sklearn' by 'scikit-learn' in your pip requirements files
        (requirements.txt, setup.py, setup.cfg, Pipfile, etc ...)
      - if the 'sklearn' package is used by one of your dependencies,
        it would be great if you take some time to track which package uses
        'sklearn' instead of 'scikit-learn' and report it to their issue tracker
      - as a last resort, set the environment variable
        SKLEARN_ALLOW_DEPRECATED_SKLEARN_PACKAGE_INSTALL=True to avoid this error
      
      More information is available at
      https://github.com/scikit-learn/sklearn-pypi-package
      
      If the previous advice does not cover your use case, feel free to report it at
      https://github.com/scikit-learn/sklearn-pypi-package/issues/new
      [end of output]

Possible to add more than one compound for an HplcInput() object.

I am hoping to use Mocca in my current research project. I was wondering if would be possible to enable the selection of more than one compound with known concentration and retention time in a HplcInput() object? This would allow me to use calibration samples with more than one analyte at the time, which is often how I prepare them. Currently, it appears to me that HplcInput() objects are limited to one compound object input.
Please let me know if I have misunderstood anything and no worries if the proposed change is unfeasible. Thanks!

ImportError: cannot import name 'appengine' from 'requests.packages.urllib3.contrib'

set up environment mostly according to the tutorial:

conda create -n mocca python=3.9
conda activate mocca
pip install git+https://github.com/HaasCP/mocca@master
pip3 install -U datapane==0.14
pip install notebook

while going through the cyanation tutorial, I use this code:

# folders handling
import os
from glob import glob

# user interaction
from mocca.user_interaction.campaign import HplcDadCampaign
from mocca.user_interaction.user_objects import Gradient
from mocca.user_interaction.user_objects import Compound
from mocca.user_interaction.user_objects import InternalStandard
from mocca.user_interaction.user_objects import HplcInput
from mocca.user_interaction.settings import Settings

# reporting
from mocca.report.main import report

And I get this error:

---------------------------------------------------------------------------
ImportError                               Traceback (most recent call last)
File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\requests_toolbelt\_compat.py:48
     47 try:
---> 48     from requests.packages.urllib3.contrib import appengine as gaecontrib
     49 except ImportError:

ImportError: cannot import name 'appengine' from 'requests.packages.urllib3.contrib' (C:\Users\CGong\AppData\Local\anaconda3\envs\mocca\lib\site-packages\urllib3\contrib\__init__.py)

During handling of the above exception, another exception occurred:

ImportError                               Traceback (most recent call last)
Cell In[1], line 14
     11 from mocca.user_interaction.settings import Settings
     13 # reporting
---> 14 from mocca.report.main import report

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\mocca\report\main.py:8
      1 # -*- coding: utf-8 -*-
      2 """
      3 Created on Wed May 25 08:39:04 2022
      4 
      5 @author: HaasCP
      6 """
----> 8 from mocca.report.hplc_input import report_hplc_input
      9 from mocca.report.gradient import report_gradients
     10 from mocca.report.chromatograms import report_chroms

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\mocca\report\hplc_input.py:11
      9 import os
     10 import pandas as pd
---> 11 import datapane as dp
     14 def exps_to_df(exps):
     15     """
     16     Transfers relevant information of HplcInput objects in a pandas df.
     17     """

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\datapane\__init__.py:28
     25 from .common.utils import enable_logging, log, _setup_dp_logging
     27 # Public API re-exports
---> 28 from .client.api import (
     29     Attachment,
     30     Media,
     31     BigNumber,
     32     Code,
     33     DataTable,
     34     Divider,
     35     Embed,
     36     Empty,
     37     File,
     38     Group,
     39     FontChoice,
     40     Formula,
     41     HTML,
     42     Media,
     43     Text,
     44     Page,
     45     PageLayout,
     46     Params,
     47     Plot,
     48     Report,
     49     ReportFormatting,
     50     ReportWidth,
     51     Result,
     52     Run,
     53     Schedule,
     54     App,
     55     Select,
     56     SelectType,
     57     Table,
     58     Text,
     59     TextAlignment,
     60     Toggle,
     61     Environment,
     62     by_datapane,
     63     signup,
     64     login,
     65     logout,
     66     ping,
     67     hello_world,
     68     builtins,
     69 )
     70 from .client.config import init
     71 from .common.dp_types import DPMode, set_dp_mode, get_dp_mode

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\datapane\client\api\__init__.py:50
     46 # flake8: noqa F401
     47 # Internal API re-exports
     48 import warnings
---> 50 from .common import HTTPError, Resource
     51 from .dp_object import DPObjectRef
     52 from .report.blocks import (
     53     Attachment,
     54     BigNumber,
   (...)
     71     Toggle,
     72 )

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\datapane\client\api\common.py:27
     25 from packaging.version import Version
     26 from requests import HTTPError, Response  # noqa: F401
---> 27 from requests_toolbelt import MultipartEncoder, MultipartEncoderMonitor
     29 from datapane import _TEST_ENV, __version__
     30 from datapane.client import config as c

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\requests_toolbelt\__init__.py:12
      1 # -*- coding: utf-8 -*-
      2 """
      3 requests-toolbelt
      4 =================
   (...)
      9 :license: Apache v2.0, see LICENSE for more details
     10 """
---> 12 from .adapters import SSLAdapter, SourceAddressAdapter
     13 from .auth.guess import GuessAuth
     14 from .multipart import (
     15     MultipartEncoder, MultipartEncoderMonitor, MultipartDecoder,
     16     ImproperBodyPartContentException, NonMultipartContentTypeException
     17     )

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\requests_toolbelt\adapters\__init__.py:12
      1 # -*- coding: utf-8 -*-
      2 """
      3 requests-toolbelt.adapters
      4 ==========================
   (...)
      9 :license: Apache v2.0, see LICENSE for more details
     10 """
---> 12 from .ssl import SSLAdapter
     13 from .source import SourceAddressAdapter
     15 __all__ = ['SSLAdapter', 'SourceAddressAdapter']

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\requests_toolbelt\adapters\ssl.py:16
     12 import requests
     14 from requests.adapters import HTTPAdapter
---> 16 from .._compat import poolmanager
     19 class SSLAdapter(HTTPAdapter):
     20     """
     21     A HTTPS Adapter for Python Requests that allows the choice of the SSL/TLS
     22     version negotiated by Requests. This can be used either to enforce the
   (...)
     43     properly when used with proxies.
     44     """

File ~\AppData\Local\anaconda3\envs\mocca\lib\site-packages\requests_toolbelt\_compat.py:50
     48         from requests.packages.urllib3.contrib import appengine as gaecontrib
     49     except ImportError:
---> 50         from urllib3.contrib import appengine as gaecontrib
     52 if requests.__build__ < 0x021200:
     53     PyOpenSSLContext = None

ImportError: cannot import name 'appengine' from 'urllib3.contrib' (C:\Users\CGong\AppData\Local\anaconda3\envs\mocca\lib\site-packages\urllib3\contrib\__init__.py)

I'm not sure where the dependencies broke, but I was unable to do pip install mocca because the requirements in the pip package still uses sklearn rather than scikit-learn, so I had to improvise. I am working on Windows.

Edit: To clarify, the HplcDadCampaign and other classes used for analysis works fine, it's just report that is the problem.

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