pychemstation 0.5.4__tar.gz → 0.5.6.dev1__tar.gz

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pychemstation
-Version: 0.5.4
+Version: 0.5.6.dev1
 Summary: Library to interact with Chemstation software, primarily used in Hein lab
 Home-page: https://gitlab.com/heingroup/device-api/pychemstation
 Author: Lucy Hao
@@ -41,7 +41,7 @@ pip install pychemstation
    where you will put your
    MACRO file(s).
 3. Download the [
-   `hplc_talk.mac`](https://github.com/croningp/analyticallabware/blob/master/AnalyticalLabware/devices/Agilent/hplctalk.mac).
+   `hplc_talk.mac`](https://gitlab.com/heingroup/device-api/pychemstation/-/blob/main/tests/hplc_talk.mac).
     - On line 69, change the path name up to `\cmd` and `\reply`. For instance, you should have:
       `MonitorFile "[my path]\cmd", "[my path]\reply"`
     - and then add this file to the folder from the previous step.
@@ -78,13 +78,12 @@ hplc_controller = HPLCController(data_dir=DATA_DIR,
 hplc_controller.preprun()
 hplc_controller.switch_method(method_name=DEFAULT_METHOD)
 hplc_controller.run_method(experiment_name="Run 10")
-data_status_valid, chrom = hplc_controller.get_last_run_method_data()
+chrom = hplc_controller.get_last_run_method_data()
 
-if data_status_valid:
-    # afterwards, save, analyze or plot the data!
-    values = {"x": chrom.x, "y": chrom.y}
-    chromatogram_data = pd.DataFrame.from_dict(values)
-    chromatogram_data.to_csv("Run 10.csv", index=False) 
+# afterwards, save, analyze or plot the data!
+values = {"x": chrom.A.x, "y": chrom.A.y}
+chromatogram_data = pd.DataFrame.from_dict(values)
+chromatogram_data.to_csv("Run 10.csv", index=False) 
 ```
 
 ## Adding your own MACROs
@@ -103,3 +102,6 @@ Lucy Hao
 
 - Adapted from [**AnalyticalLabware**](https://github.com/croningp/analyticallabware), created by members in the Cronin
   Group. Copyright © Cronin Group, used under the [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/) license.
+- Adapted from the [MACROS](https://github.com/Bourne-Group/HPLCMethodOptimisationGUI)
+  used in [**Operator-free HPLC automated method development guided by Bayesian optimization**](https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00062e),
+  created by members in the Bourne Group.  Copyright © Bourne Group, used under the [MIT](https://opensource.org/license/mit) license.

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/README.md

@@ -25,7 +25,7 @@ pip install pychemstation
    where you will put your
    MACRO file(s).
 3. Download the [
-   `hplc_talk.mac`](https://github.com/croningp/analyticallabware/blob/master/AnalyticalLabware/devices/Agilent/hplctalk.mac).
+   `hplc_talk.mac`](https://gitlab.com/heingroup/device-api/pychemstation/-/blob/main/tests/hplc_talk.mac).
     - On line 69, change the path name up to `\cmd` and `\reply`. For instance, you should have:
       `MonitorFile "[my path]\cmd", "[my path]\reply"`
     - and then add this file to the folder from the previous step.
@@ -62,13 +62,12 @@ hplc_controller = HPLCController(data_dir=DATA_DIR,
 hplc_controller.preprun()
 hplc_controller.switch_method(method_name=DEFAULT_METHOD)
 hplc_controller.run_method(experiment_name="Run 10")
-data_status_valid, chrom = hplc_controller.get_last_run_method_data()
+chrom = hplc_controller.get_last_run_method_data()
 
-if data_status_valid:
-    # afterwards, save, analyze or plot the data!
-    values = {"x": chrom.x, "y": chrom.y}
-    chromatogram_data = pd.DataFrame.from_dict(values)
-    chromatogram_data.to_csv("Run 10.csv", index=False) 
+# afterwards, save, analyze or plot the data!
+values = {"x": chrom.A.x, "y": chrom.A.y}
+chromatogram_data = pd.DataFrame.from_dict(values)
+chromatogram_data.to_csv("Run 10.csv", index=False) 
 ```
 
 ## Adding your own MACROs
@@ -86,4 +85,7 @@ our [GitLab](https://gitlab.com/heingroup/device-api/pychemstation)!
 Lucy Hao
 
 - Adapted from [**AnalyticalLabware**](https://github.com/croningp/analyticallabware), created by members in the Cronin
-  Group. Copyright © Cronin Group, used under the [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/) license.
+  Group. Copyright © Cronin Group, used under the [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/) license.
+- Adapted from the [MACROS](https://github.com/Bourne-Group/HPLCMethodOptimisationGUI)
+  used in [**Operator-free HPLC automated method development guided by Bayesian optimization**](https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00062e),
+  created by members in the Bourne Group.  Copyright © Bourne Group, used under the [MIT](https://opensource.org/license/mit) license.

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/pychemstation/control/__init__.py

@@ -1,5 +1,4 @@
 """
 .. include:: README.md
 """
-from .comm import CommunicationController
 from .hplc import HPLCController

{pychemstation-0.5.4/pychemstation/control/table → pychemstation-0.5.6.dev1/pychemstation/control/controllers}/__init__.py

@@ -1,3 +1,4 @@
 from .method import MethodController
 from .sequence import SequenceController
 from .table_controller import TableController
+from .comm import CommunicationController

{pychemstation-0.5.4/pychemstation/control → pychemstation-0.5.6.dev1/pychemstation/control/controllers}/comm.py

@@ -14,8 +14,8 @@ import os
 import time
 
 from result import Result, Ok, Err
-from ..utils.macro import *
-from ..utils.method_types import *
+
+from ...utils.macro import *
 
 
 class CommunicationController:

{pychemstation-0.5.4/pychemstation/control/table → pychemstation-0.5.6.dev1/pychemstation/control/controllers}/method.py

@@ -1,13 +1,13 @@
 import os
 import time
-from typing import Optional, Any
+from typing import Optional
 
 from xsdata.formats.dataclass.parsers import XmlParser
 
-from .. import CommunicationController
-from ...control.table.table_controller import TableController
+from ...control.controllers.table_controller import TableController
+from ...control.controllers.comm import CommunicationController
 from ...generated import PumpMethod, DadMethod, SolventElement
-from ...utils.chromatogram import TIME_FORMAT, AgilentHPLCChromatogram
+from ...utils.chromatogram import TIME_FORMAT, AgilentChannelChromatogramData
 from ...utils.macro import Command
 from ...utils.method_types import PType, TimeTableEntry, Param, MethodTimetable, HPLCMethodParams
 from ...utils.table_types import RegisterFlag, TableOperation, Table
@@ -51,9 +51,10 @@ class MethodController(TableController):
         rows = self.get_num_rows()
         if rows.is_ok():
             timetable_rows = [self.get_row(r + 1) for r in range(int(rows.ok_value.num_response))]
-            return MethodTimetable(
+            self.table_state = MethodTimetable(
                 first_row=self.get_method_params(),
                 subsequent_rows=timetable_rows)
+            return self.table_state
         else:
             raise RuntimeError(rows.err_value)
 
@@ -88,6 +89,7 @@ class MethodController(TableController):
         if res.is_ok():
             parsed_response = res.ok_value.string_response
             assert parsed_response == f"{method_name}.M", "Switching Methods failed."
+        self.table_state = None
 
     def load_from_disk(self, method_name: str) -> MethodTimetable:
         """
@@ -118,7 +120,7 @@ class MethodController(TableController):
                     elif solvent.channel == "Channel_B":
                         organic_modifier = solvent
 
-            return MethodTimetable(
+            self.table_state = MethodTimetable(
                 first_row=HPLCMethodParams(
                     organic_modifier=organic_modifier.percentage,
                     flow=method.flow,
@@ -135,6 +137,7 @@ class MethodController(TableController):
                 organic_modifier=organic_modifier,
                 modifier_a=aq_modifier
             )
+            return self.table_state
         else:
             raise FileNotFoundError
 
@@ -242,7 +245,7 @@ class MethodController(TableController):
         """
         self.send(Command.STOP_METHOD_CMD)
 
-    def run(self, experiment_name: str):
+    def run(self, experiment_name: str, stall_while_running: bool = True):
         """
         This is the preferred method to trigger a run.
         Starts the currently selected method, storing data
@@ -261,14 +264,21 @@ class MethodController(TableController):
             folder_name = f"{experiment_name}_{timestamp}.D"
             self.data_files.append(os.path.join(self.data_dir, folder_name))
 
-        run_completed = self.check_hplc_done_running()
-
-        if not run_completed.is_ok():
-            raise RuntimeError("Run did not complete as expected")
+            if stall_while_running:
+                run_completed = self.check_hplc_done_running(method=self.table_state)
+                if run_completed.is_ok():
+                    self.data_files[-1] = run_completed.value
+                else:
+                    raise RuntimeError("Run error has occurred.")
+            else:
+                self.data_files[-1].dir = self.fuzzy_match_most_recent_folder(folder_name).ok_value
 
     def retrieve_recent_data_files(self) -> str:
         return self.data_files[-1]
 
-    def get_data(self) -> dict[str, AgilentHPLCChromatogram]:
-        self.get_spectrum(self.data_files[-1])
-        return self.spectra
+    def get_data(self, custom_path: Optional[str] = None) -> AgilentChannelChromatogramData:
+        if not custom_path:
+            self.get_spectrum(self.data_files[-1])
+        else:
+            self.get_spectrum(custom_path)
+        return AgilentChannelChromatogramData(**self.spectra)

{pychemstation-0.5.4/pychemstation/control/table → pychemstation-0.5.6.dev1/pychemstation/control/controllers}/sequence.py

@@ -1,17 +1,15 @@
-from typing import Any
+from typing import  Optional
 
-from copy import deepcopy
 
 import os
 import time
 
-from .table_controller import TableController
-from ...control import CommunicationController
-from ...utils.chromatogram import SEQUENCE_TIME_FORMAT, AgilentHPLCChromatogram
+from ...control.controllers.table_controller import TableController
+from ...control.controllers.comm import CommunicationController
+from ...utils.chromatogram import SEQUENCE_TIME_FORMAT, AgilentChannelChromatogramData
 from ...utils.macro import Command
 from ...utils.sequence_types import SequenceTable, SequenceEntry, SequenceDataFiles, InjectionSource, SampleType
 from ...utils.table_types import TableOperation, RegisterFlag, Table
-from ...utils.tray_types import TenColumn
 
 
 class SequenceController(TableController):
@@ -29,9 +27,10 @@ class SequenceController(TableController):
         seq_name = self.receive()
 
         if rows.is_ok() and seq_name.is_ok():
-            return SequenceTable(
+            self.table_state = SequenceTable(
                 name=seq_name.ok_value.string_response.partition(".S")[0],
                 rows=[self.get_row(r + 1) for r in range(int(rows.ok_value.num_response))])
+            return self.table_state
         raise RuntimeError(rows.err_value)
 
     def get_row(self, row: int) -> SequenceEntry:
@@ -65,6 +64,7 @@ class SequenceController(TableController):
         parsed_response = self.receive().value.string_response
 
         assert parsed_response == f"{seq_name}.S", "Switching sequence failed."
+        self.table_state = None
 
     def edit(self, sequence_table: SequenceTable):
         """
@@ -171,7 +171,7 @@ class SequenceController(TableController):
 
         self.send(Command.SAVE_SEQUENCE_CMD)
 
-    def run(self):
+    def run(self, stall_while_running: bool = True):
         """
         Starts the currently loaded sequence, storing data
         under the <data_dir>/<sequence table name> folder.
@@ -186,25 +186,28 @@ class SequenceController(TableController):
             self.data_files.append(SequenceDataFiles(dir=folder_name,
                                                      sequence_name=seq_table.name))
 
-        run_completed = self.check_hplc_done_running(sequence=seq_table)
-
-        if run_completed.is_ok():
-            self.data_files[-1].dir = run_completed.value
-        else:
-            raise RuntimeError("Run error has occured.")
+            if stall_while_running:
+                run_completed = self.check_hplc_done_running(sequence=seq_table)
+                if run_completed.is_ok():
+                    self.data_files[-1].dir = run_completed.value
+                else:
+                    raise RuntimeError("Run error has occurred.")
+            else:
+                self.data_files[-1].dir = self.fuzzy_match_most_recent_folder(folder_name).ok_value
 
     def retrieve_recent_data_files(self):
         sequence_data_files: SequenceDataFiles = self.data_files[-1]
         return sequence_data_files.dir
 
-    def get_data(self) -> list[dict[str, AgilentHPLCChromatogram]]:
-        parent_dir = self.data_files[-1].dir
+    def get_data(self, custom_path:Optional[str] = None ) -> list[AgilentChannelChromatogramData]:
+        parent_dir = self.data_files[-1].dir if not custom_path else custom_path
         subdirs = [x[0] for x in os.walk(self.data_dir)]
         potential_folders = sorted(list(filter(lambda d: parent_dir in d, subdirs)))
-        self.data_files[-1].child_dirs = [f for f in potential_folders if parent_dir in f and ".M" not in f and ".D" in f]
+        self.data_files[-1].child_dirs = [f for f in potential_folders if
+                                          parent_dir in f and ".M" not in f and ".D" in f]
 
-        spectra: list[dict[str, AgilentHPLCChromatogram]] = []
+        spectra: list[AgilentChannelChromatogramData] = []
         for row in self.data_files[-1].child_dirs:
             self.get_spectrum(row)
-            spectra.append(deepcopy(self.spectra))
+            spectra.append(AgilentChannelChromatogramData(**self.spectra))
         return spectra

{pychemstation-0.5.4/pychemstation/control/table → pychemstation-0.5.6.dev1/pychemstation/control/controllers}/table_controller.py

@@ -6,14 +6,13 @@ Authors: Lucy Hao
 
 import abc
 import os
-import time
 from typing import Union, Optional
 
 import polling
 from result import Result, Ok, Err
 
-from ...control import CommunicationController
-from ...utils.chromatogram import AgilentHPLCChromatogram
+from ...control.controllers.comm import CommunicationController
+from ...utils.chromatogram import AgilentHPLCChromatogram, AgilentChannelChromatogramData
 from ...utils.macro import Command, HPLCRunningStatus, Response
 from ...utils.method_types import MethodTimetable
 from ...utils.sequence_types import SequenceDataFiles, SequenceTable
@@ -25,6 +24,7 @@ class TableController(abc.ABC):
     def __init__(self, controller: CommunicationController, src: str, data_dir: str, table: Table):
         self.controller = controller
         self.table = table
+        self.table_state : Optional[TableController] = None
 
         if os.path.isdir(src):
             self.src: str = src
@@ -120,7 +120,7 @@ class TableController(abc.ABC):
         self.send(TableOperation.CREATE_TABLE.value.format(register=self.table.register,
                                                            table_name=self.table.name))
 
-    def get_num_rows(self) -> Result[int, str]:
+    def get_num_rows(self) -> Result[Response, str]:
         self.send(TableOperation.GET_NUM_ROWS.value.format(register=self.table.register,
                                                            table_name=self.table.name,
                                                            col_name=RegisterFlag.NUM_ROWS))
@@ -139,8 +139,8 @@ class TableController(abc.ABC):
     def check_hplc_is_running(self) -> bool:
         started_running = polling.poll(
             lambda: isinstance(self.controller.get_status(), HPLCRunningStatus),
-            step=30,
-            max_tries=10)
+            step=5,
+            max_tries=100)
         return started_running
 
     def check_hplc_done_running(self,
@@ -154,7 +154,7 @@ class TableController(abc.ABC):
         """
         timeout = 10 * 60
         if method:
-            timeout = ((method.first_row.maximum_run_time + 2) * 60)
+            timeout = ((method.first_row.maximum_run_time + 5) * 60)
         if sequence:
             timeout *= len(sequence.rows)
 
@@ -162,32 +162,42 @@ class TableController(abc.ABC):
         finished_run = polling.poll(
             lambda: self.controller.check_if_running(),
             timeout=timeout,
-            step=60
-        )
-
-        if finished_run:
-            if os.path.exists(most_recent_folder):
-                return Ok(most_recent_folder)
-            else:
-                subdirs = [x[0] for x in os.walk(self.data_dir)]
-                potential_folders = sorted(list(filter(lambda d: most_recent_folder in d, subdirs)))
-                parent_dirs = []
-                for folder in potential_folders:
-                    path = os.path.normpath(folder)
-                    split_folder = path.split(os.sep)
-                    if most_recent_folder in split_folder[-1]:
-                        parent_dirs.append(folder)
-                parent_dir = sorted(parent_dirs, reverse=True)[0]
-                return Ok(parent_dir)
+            step=18)
+
+        check_folder = self.fuzzy_match_most_recent_folder(most_recent_folder)
+        if check_folder.is_ok() and finished_run:
+            return check_folder
+        elif check_folder.is_ok():
+            finished_run = polling.poll(
+                lambda: self.controller.check_if_running(),
+                timeout=timeout,
+                step=12)
+            if finished_run:
+                return check_folder
         else:
             return Err("Run did not complete as expected")
 
+    def fuzzy_match_most_recent_folder(self, most_recent_folder) -> Result[str, str]:
+        if os.path.exists(most_recent_folder):
+            return Ok(most_recent_folder)
+
+        subdirs = [x[0] for x in os.walk(self.data_dir)]
+        potential_folders = sorted(list(filter(lambda d: most_recent_folder in d, subdirs)))
+        parent_dirs = []
+        for folder in potential_folders:
+            path = os.path.normpath(folder)
+            split_folder = path.split(os.sep)
+            if most_recent_folder in split_folder[-1]:
+                parent_dirs.append(folder)
+        parent_dir = sorted(parent_dirs, reverse=True)[0]
+        return Ok(parent_dir)
+
     @abc.abstractmethod
     def retrieve_recent_data_files(self):
         pass
 
     @abc.abstractmethod
-    def get_data(self) -> tuple[bool,]:
+    def get_data(self) -> Union[list[AgilentChannelChromatogramData], AgilentChannelChromatogramData]:
         pass
 
     def get_spectrum(self, data_file: str):

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/pychemstation/control/hplc.py

@@ -6,9 +6,8 @@ Authors: Lucy Hao
 
 from typing import Union, Optional
 
-from ..control import CommunicationController
-from ..control.table import MethodController, SequenceController
-from ..utils.chromatogram import AgilentHPLCChromatogram
+from ..control.controllers import MethodController, SequenceController, CommunicationController
+from ..utils.chromatogram import AgilentHPLCChromatogram, AgilentChannelChromatogramData
 from ..utils.macro import Command, HPLCRunningStatus, HPLCAvailStatus, HPLCErrorStatus, Response
 from ..utils.method_types import MethodTimetable
 from ..utils.sequence_types import SequenceTable, SequenceEntry
@@ -65,8 +64,8 @@ class HPLCController:
         only 'General-Poroshell' is needed.
 
         :param method_name: any available method in Chemstation method directory
-        :raise IndexError: Response did not have expected format. Try again.
-        :raise AssertionError: The desired method is not selected. Try again.
+        :raises  IndexError: Response did not have expected format. Try again.
+        :raises  AssertionError: The desired method is not selected. Try again.
         """
         self.method_controller.switch(method_name)
 
@@ -127,13 +126,13 @@ class HPLCController:
         """
         self.sequence_controller.edit_row(row, num)
 
-    def get_last_run_method_data(self) -> dict[str, AgilentHPLCChromatogram]:
+    def get_last_run_method_data(self) -> AgilentChannelChromatogramData:
         """
         Returns the last run method data.
         """
         return self.method_controller.get_data()
 
-    def get_last_run_sequence_data(self) -> list[dict[str, AgilentHPLCChromatogram]]:
+    def get_last_run_sequence_data(self) -> list[AgilentChannelChromatogramData]:
         """
         Returns data for all rows in the last run sequence data.
         """

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/pychemstation/utils/chromatogram.py

@@ -1,17 +1,14 @@
 """Module for HPLC chromatogram data loading and manipulating"""
 
 import os
-import logging
 import time
+from dataclasses import dataclass
 
 import numpy as np
 
 from .parsing import CHFile
 from ..analysis import AbstractSpectrum
 
-# Chemstation data path
-DATA_DIR = r"C:\Chem32\1\Data"
-
 # standard filenames for spectral data
 CHANNELS = {"A": "01", "B": "02", "C": "03", "D": "04"}
 
@@ -19,7 +16,7 @@ ACQUISITION_PARAMETERS = "acq.txt"
 
 # format used in acquisition parameters
 TIME_FORMAT = "%Y-%m-%d %H-%M-%S"
-SEQUENCE_TIME_FORMAT = "%Y-%m-%d %H"
+SEQUENCE_TIME_FORMAT = "%Y-%m-%d %H-%M"
 
 
 class AgilentHPLCChromatogram(AbstractSpectrum):
@@ -105,26 +102,10 @@ class AgilentHPLCChromatogram(AbstractSpectrum):
             np.savez_compressed(npz_file, times=data.times, values=data.values)
             return np.array(data.times), np.array(data.values)
 
-    def extract_peakarea(self, experiment_dir: str):
-        """
-        Reads processed data from Chemstation report files.
 
-        Args:
-            experiment_dir: .D directory with the report files
-        """
-        # filename = os.path.join(experiment_dir, f"REPORT{CHANNELS[channel]}.csv")
-        # TODO parse file properly
-        # data = np.genfromtxt(filename, delimiter=',')
-        # return data
-        pass
-
-    def default_processing(self):
-        """
-        Processes the chromatogram in place.
-        """
-        # trim first 5 min and last 3 min of run
-        self.trim(5, 25)
-        # parameters found to work best for chromatogram data
-        self.correct_baseline(lmbd=1e5, p=0.0001, n_iter=10)
-        # get all peaks in processed chromatogram
-        self.find_peaks()
+@dataclass
+class AgilentChannelChromatogramData:
+    A: AgilentHPLCChromatogram
+    B: AgilentHPLCChromatogram
+    C: AgilentHPLCChromatogram
+    D: AgilentHPLCChromatogram

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/pychemstation.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pychemstation
-Version: 0.5.4
+Version: 0.5.6.dev1
 Summary: Library to interact with Chemstation software, primarily used in Hein lab
 Home-page: https://gitlab.com/heingroup/device-api/pychemstation
 Author: Lucy Hao
@@ -41,7 +41,7 @@ pip install pychemstation
    where you will put your
    MACRO file(s).
 3. Download the [
-   `hplc_talk.mac`](https://github.com/croningp/analyticallabware/blob/master/AnalyticalLabware/devices/Agilent/hplctalk.mac).
+   `hplc_talk.mac`](https://gitlab.com/heingroup/device-api/pychemstation/-/blob/main/tests/hplc_talk.mac).
     - On line 69, change the path name up to `\cmd` and `\reply`. For instance, you should have:
       `MonitorFile "[my path]\cmd", "[my path]\reply"`
     - and then add this file to the folder from the previous step.
@@ -78,13 +78,12 @@ hplc_controller = HPLCController(data_dir=DATA_DIR,
 hplc_controller.preprun()
 hplc_controller.switch_method(method_name=DEFAULT_METHOD)
 hplc_controller.run_method(experiment_name="Run 10")
-data_status_valid, chrom = hplc_controller.get_last_run_method_data()
+chrom = hplc_controller.get_last_run_method_data()
 
-if data_status_valid:
-    # afterwards, save, analyze or plot the data!
-    values = {"x": chrom.x, "y": chrom.y}
-    chromatogram_data = pd.DataFrame.from_dict(values)
-    chromatogram_data.to_csv("Run 10.csv", index=False) 
+# afterwards, save, analyze or plot the data!
+values = {"x": chrom.A.x, "y": chrom.A.y}
+chromatogram_data = pd.DataFrame.from_dict(values)
+chromatogram_data.to_csv("Run 10.csv", index=False) 
 ```
 
 ## Adding your own MACROs
@@ -103,3 +102,6 @@ Lucy Hao
 
 - Adapted from [**AnalyticalLabware**](https://github.com/croningp/analyticallabware), created by members in the Cronin
   Group. Copyright © Cronin Group, used under the [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/) license.
+- Adapted from the [MACROS](https://github.com/Bourne-Group/HPLCMethodOptimisationGUI)
+  used in [**Operator-free HPLC automated method development guided by Bayesian optimization**](https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00062e),
+  created by members in the Bourne Group.  Copyright © Bourne Group, used under the [MIT](https://opensource.org/license/mit) license.

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/pychemstation.egg-info/SOURCES.txt

@@ -13,12 +13,12 @@ pychemstation/analysis/base_spectrum.py
 pychemstation/analysis/spec_utils.py
 pychemstation/analysis/utils.py
 pychemstation/control/__init__.py
-pychemstation/control/comm.py
 pychemstation/control/hplc.py
-pychemstation/control/table/__init__.py
-pychemstation/control/table/method.py
-pychemstation/control/table/sequence.py
-pychemstation/control/table/table_controller.py
+pychemstation/control/controllers/__init__.py
+pychemstation/control/controllers/comm.py
+pychemstation/control/controllers/method.py
+pychemstation/control/controllers/sequence.py
+pychemstation/control/controllers/table_controller.py
 pychemstation/generated/__init__.py
 pychemstation/generated/dad_method.py
 pychemstation/generated/pump_method.py

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pychemstation",
-    version="0.5.4",
+    version="0.5.6.dev1",
     author="Lucy Hao",
     author_email="lhao03@student.ubc.ca",
     description="Library to interact with Chemstation software, primarily used in Hein lab",

{pychemstation-0.5.4 → pychemstation-0.5.6.dev1}/tests/test_comb.py

@@ -28,14 +28,14 @@ class TestCombinations(unittest.TestCase):
                 first_row=HPLCMethodParams(
                     organic_modifier=5,
                     flow=0.65,
-                    maximum_run_time=2),
+                    maximum_run_time=1),
                 subsequent_rows=[
                     TimeTableEntry(
                         start_time=0.10,
                         organic_modifer=5,
                         flow=0.34),
                     TimeTableEntry(
-                        start_time=1,
+                        start_time=0.5,
                         organic_modifer=98,
                         flow=0.55)])
             self.hplc_controller.edit_method(rand_method, save=True)