diff --git a/README.md b/README.md index 7dde68bf..4515feff 100644 --- a/README.md +++ b/README.md @@ -14,6 +14,8 @@ ## Getting Started +Currently, easydiffraction is in beta and has not been released on PyPI. Please use the alternative method given below to install easydiffraction from our GitHub repository. + ### Install EasyDiffraction python library * Create and go to, e.g., **easydiffraction** directory (*optional*) @@ -31,7 +33,7 @@ ``` * Install **easydiffraction** ``` - pip install easydiffraction + pip install easydiffraction --extra-index-url https://easyscience.github.io/pypi ``` ## Examples @@ -42,7 +44,7 @@ * Install **easydiffraction**, including `charts` extras for visualization ``` - pip install 'easydiffraction[charts]' + pip install 'easydiffraction[charts]' --extra-index-url https://easyscience.github.io/pypi ``` * Install Jupyter Notebook ``` diff --git a/easydiffraction/Job.py b/easydiffraction/Job.py index 98287ad0..1d444a73 100644 --- a/easydiffraction/Job.py +++ b/easydiffraction/Job.py @@ -744,7 +744,7 @@ def show_analysis_chart(self): y_calc = self.calculate_profile() - peak_idx, _ = find_peaks(y_calc) #, prominence=1) + peak_idx, _ = find_peaks(y_calc) x_bragg = self.experiment.x.data[peak_idx] y_bragg = np.zeros_like(x_bragg) @@ -759,8 +759,8 @@ def show_analysis_chart(self): ) trace_bragg = go.Scatter( - x=x_bragg, # np.random.uniform(low=self.experiment.x.data.min(), high=self.experiment.x.data.max(), size=(50,)), - y=y_bragg, #np.zeros(50), + x=x_bragg, + y=y_bragg, xaxis='x2', yaxis='y2', line=dict(color='rgb(230, 171, 2)'), #color=px.colors.qualitative.Plotly[9]), @@ -778,7 +778,7 @@ def show_analysis_chart(self): y=self.background, xaxis='x3', yaxis='y3', - line=dict(color='gray'), # default: width=2? + line=dict(color='gray'), mode='lines', name='Background (Ibkg)' ) @@ -841,19 +841,18 @@ def show_analysis_chart(self): title_text=x_axis_title, anchor='y', range=[x_min, x_max], - # linecolor='blue', showline=True, mirror=True, zeroline=False ), xaxis2=dict( + matches='x', anchor='y2', range=[x_min, x_max], - # linecolor='green', showline=True, mirror=True, zeroline=False, showticklabels=False ), xaxis3=dict( + matches='x', anchor='y3', range=[x_min, x_max], - # linecolor='red', showline=True, mirror=True, zeroline=False, showticklabels=False ), yaxis=dict( @@ -861,7 +860,6 @@ def show_analysis_chart(self): domain=[0, resid_height / full_height - 0.01], range=[resid_y_min, resid_y_max], tickvals=[int(resid_y_min), 0, int(resid_y_max)], - # nticks = 3, showline=True, mirror=True, showgrid=False ), yaxis2=dict( @@ -877,10 +875,6 @@ def show_analysis_chart(self): ) fig = go.Figure(data=data, layout=layout) - - # fig.update_xaxes(showline=True, mirror=True) - # fig.update_yaxes(showline=True, mirror=True) - fig.show() def print_free_parameters(self): diff --git a/examples/Change_minimizer.ipynb b/examples/Change_minimizer.ipynb index 358323b7..645dbe94 100644 --- a/examples/Change_minimizer.ipynb +++ b/examples/Change_minimizer.ipynb @@ -52,7 +52,7 @@ " print(\"Running in Google Colab\")\n", " # Install the easydiffraction library if it is not installed (including charts extras)\n", " if importlib.util.find_spec(\"easydiffraction\") is None:\n", - " !pip install 'easydiffraction[charts]'\n", + " !pip install 'easydiffraction[charts]' --extra-index-url https://easyscience.github.io/pypi\n", " # Download the data files to be read in notebook\n", " for fname in ['lbco.cif', 'hrpt.xye']:\n", " pooch.retrieve(\n", diff --git a/examples/Fitting_PD-NEUT-CW_LBCO-HRPT.ipynb b/examples/Fitting_PD-NEUT-CW_LBCO-HRPT.ipynb index 1386c381..76077413 100644 --- a/examples/Fitting_PD-NEUT-CW_LBCO-HRPT.ipynb +++ b/examples/Fitting_PD-NEUT-CW_LBCO-HRPT.ipynb @@ -54,7 +54,7 @@ " print(\"Running in Google Colab\")\n", " # Install the easydiffraction library if it is not installed (including charts extras)\n", " if importlib.util.find_spec(\"easydiffraction\") is None:\n", - " !pip install 'easydiffraction[charts]'\n", + " !pip install 'easydiffraction[charts]' --extra-index-url https://easyscience.github.io/pypi\n", " # Download the data files to be read in notebook\n", " for fname in ['lbco.cif', 'hrpt.xye']:\n", " pooch.retrieve(\n", diff --git a/examples/Fitting_PD-NEUT-TOF_NCAF-WISH.ipynb b/examples/Fitting_PD-NEUT-TOF_NCAF-WISH.ipynb index c7c34489..cfeccc8b 100644 --- a/examples/Fitting_PD-NEUT-TOF_NCAF-WISH.ipynb +++ b/examples/Fitting_PD-NEUT-TOF_NCAF-WISH.ipynb @@ -52,7 +52,7 @@ " print(\"Running in Google Colab\")\n", " # Install the easydiffraction library if it is not installed (including charts extras)\n", " if importlib.util.find_spec(\"easydiffraction\") is None:\n", - " !pip install 'easydiffraction[charts]'\n", + " !pip install 'easydiffraction[charts]' --extra-index-url https://easyscience.github.io/pypi\n", " # Download the data files to be read in notebook\n", " for fname in ['ncaf.cif', 'wish.xye']:\n", " pooch.retrieve(\n", diff --git a/examples/Fitting_PD-NEUT-TOF_Si-SEPD.ipynb b/examples/Fitting_PD-NEUT-TOF_Si-SEPD.ipynb index be91b357..a47f30a4 100644 --- a/examples/Fitting_PD-NEUT-TOF_Si-SEPD.ipynb +++ b/examples/Fitting_PD-NEUT-TOF_Si-SEPD.ipynb @@ -38,8 +38,8 @@ "colab" ], "ExecuteTime": { - "end_time": "2024-10-21T21:25:54.088976Z", - "start_time": "2024-10-21T21:25:54.072841Z" + "end_time": "2024-10-22T10:09:35.372871Z", + "start_time": "2024-10-22T10:09:35.339954Z" } }, "source": [ @@ -52,7 +52,7 @@ " print(\"Running in Google Colab\")\n", " # Install the easydiffraction library if it is not installed (including charts extras)\n", " if importlib.util.find_spec(\"easydiffraction\") is None:\n", - " !pip install 'easydiffraction[charts]'\n", + " !pip install 'easydiffraction[charts]' --extra-index-url https://easyscience.github.io/pypi\n", " # Download the data files to be read in notebook\n", " for fname in ['sepd.xye']:\n", " pooch.retrieve(\n", diff --git a/pyproject.toml b/pyproject.toml index 071418ba..fae4339e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = 'hatchling.build' [project] name = 'easydiffraction' -version = '0.1.0' +version = '0.1.1' description = 'Making diffraction data analysis and modelling easy' authors = [{name = 'EasyDiffractionLib contributors'}] readme = 'README.md' @@ -23,7 +23,7 @@ classifiers = [ ] requires-python = '>=3.9,<3.13' dependencies = [ - 'cryspy @ git+https://github.com/ikibalin/cryspy.git@beta', + 'cryspy @ git+https://github.com/EasyScience/cryspy.git@beta', 'EasyScience @ git+https://github.com/EasyScience/EasyScience.git@free-params', 'easycrystallography @ git+https://github.com/EasyScience/EasyCrystallography.git@develop', 'pycifrw>=4.4.1',