From 1b7da9c1a6c5ed1868651a48d95cb806e67c999a Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Mon, 26 Feb 2024 19:42:51 +0100 Subject: [PATCH 1/9] Update layout_dicts.py --- lobsterpy/plotting/layout_dicts.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/lobsterpy/plotting/layout_dicts.py b/lobsterpy/plotting/layout_dicts.py index 0315a82b..ea47137a 100644 --- a/lobsterpy/plotting/layout_dicts.py +++ b/lobsterpy/plotting/layout_dicts.py @@ -32,6 +32,7 @@ :param str paper_bgcolor: background color. :param str plot_bgcolor: plot background color. """ + cohp_axis_style_dict = { "titlefont": {"size": 20}, "tickfont": {"size": 16}, @@ -62,6 +63,7 @@ :param float linewidth: width of axis line. :param str linecolor: color of axis line. """ + energy_axis_style_dict = { "titlefont": {"size": 20}, "tickfont": {"size": 16}, @@ -92,6 +94,7 @@ :param float linewidth: width of axis line. :param str linecolor: color of axis line. """ + spin_up_trace_style_dict = { "line": {"width": 3}, "mode": "lines", @@ -117,6 +120,7 @@ :param str mode: Plotly mode. :param str visible: Trace visibility. """ + legend_style_dict = { "bordercolor": "black", "borderwidth": 2, From 90235c3c0c6ea13c4fcf42700d621b2f81db0a86 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Mon, 26 Feb 2024 20:34:38 +0100 Subject: [PATCH 2/9] Make publication link a hyperlink --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index ff110240..16a2b24a 100644 --- a/README.md +++ b/README.md @@ -63,7 +63,7 @@ It is also possible to start this automatic analysis from a Python script. See " * **Other command line tools**: ``lobsterpy create-inputs`` will create standard inputs based on existing POSCAR, POTCAR, and INCAR files. It will allow testing for different basis sets that are available in Lobster. This feature is currently only available for PBE_54 POTCARs, as only the pbeVASPfit2015 basis in LOBSTER that has been fitted to PBE POTCARs includes additional orbitals relevant to solid-state materials. Please - check out our publication https://doi.org/10.1002/cplu.202200123 and LOBSTER program manual for more information + check out our publication [https://doi.org/10.1002/cplu.202200123](https://doi.org/10.1002/cplu.202200123) and LOBSTER program manual for more information * **Further help?** From ce6f0eb949630aa38864fe7dc5ad6eeaacbf5179 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Mon, 26 Feb 2024 20:44:04 +0100 Subject: [PATCH 3/9] Update paper.md --- paper/paper.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index adeb2f26..52977972 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -85,6 +85,7 @@ providing generous computing time on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de) (project pn73da) that enabled rigorous testing of this package on a diverse set of compounds. The authors thank Jonas Grandel for reviewing the docstrings and testing package functionalities -and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. +and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate contributions made by the reviewers [Eric Berquist](https://github.com/berquist) and [Sarath Menon](https://github.com/srmnitc) +that helped make this code more user and developer-friendly. # References From a25d6decedaff4654596a6280ba99b7d77e28a19 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 26 Feb 2024 19:45:17 +0000 Subject: [PATCH 4/9] pre-commit auto-fixes --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index 52977972..456f79b8 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -85,7 +85,7 @@ providing generous computing time on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de) (project pn73da) that enabled rigorous testing of this package on a diverse set of compounds. The authors thank Jonas Grandel for reviewing the docstrings and testing package functionalities -and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate contributions made by the reviewers [Eric Berquist](https://github.com/berquist) and [Sarath Menon](https://github.com/srmnitc) +and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate contributions made by the reviewers [Eric Berquist](https://github.com/berquist) and [Sarath Menon](https://github.com/srmnitc) that helped make this code more user and developer-friendly. # References From 22fc04222ab5dd6dc40ab865b6872cc2704f873a Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Mon, 26 Feb 2024 20:45:51 +0100 Subject: [PATCH 5/9] attempt 2 --- lobsterpy/plotting/layout_dicts.py | 5 ----- 1 file changed, 5 deletions(-) diff --git a/lobsterpy/plotting/layout_dicts.py b/lobsterpy/plotting/layout_dicts.py index ea47137a..7bd9bd94 100644 --- a/lobsterpy/plotting/layout_dicts.py +++ b/lobsterpy/plotting/layout_dicts.py @@ -32,7 +32,6 @@ :param str paper_bgcolor: background color. :param str plot_bgcolor: plot background color. """ - cohp_axis_style_dict = { "titlefont": {"size": 20}, "tickfont": {"size": 16}, @@ -63,7 +62,6 @@ :param float linewidth: width of axis line. :param str linecolor: color of axis line. """ - energy_axis_style_dict = { "titlefont": {"size": 20}, "tickfont": {"size": 16}, @@ -94,7 +92,6 @@ :param float linewidth: width of axis line. :param str linecolor: color of axis line. """ - spin_up_trace_style_dict = { "line": {"width": 3}, "mode": "lines", @@ -107,7 +104,6 @@ :param str mode: Plotly mode. :param str visible: Trace visibility. """ - spin_down_trace_style_dict = { "line": {"width": 3, "dash": "dash"}, "mode": "lines", @@ -120,7 +116,6 @@ :param str mode: Plotly mode. :param str visible: Trace visibility. """ - legend_style_dict = { "bordercolor": "black", "borderwidth": 2, From 64563ca6723425b37a20a5933449e2016da13b70 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 26 Feb 2024 21:07:23 +0100 Subject: [PATCH 6/9] add line breaks --- lobsterpy/plotting/layout_dicts.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/lobsterpy/plotting/layout_dicts.py b/lobsterpy/plotting/layout_dicts.py index 7bd9bd94..106d6a25 100644 --- a/lobsterpy/plotting/layout_dicts.py +++ b/lobsterpy/plotting/layout_dicts.py @@ -21,6 +21,7 @@ "paper_bgcolor": "rgba(0,0,0,0)", "plot_bgcolor": "rgba(0,0,0,0)", } + """ General layout of Plotly figure. @@ -32,6 +33,7 @@ :param str paper_bgcolor: background color. :param str plot_bgcolor: plot background color. """ + cohp_axis_style_dict = { "titlefont": {"size": 20}, "tickfont": {"size": 16}, @@ -46,6 +48,7 @@ "linewidth": 2, "linecolor": "black", } + """ COXX axis style. @@ -62,6 +65,7 @@ :param float linewidth: width of axis line. :param str linecolor: color of axis line. """ + energy_axis_style_dict = { "titlefont": {"size": 20}, "tickfont": {"size": 16}, @@ -76,6 +80,7 @@ "linewidth": 2, "linecolor": "black", } + """ Energy axis style. @@ -92,11 +97,13 @@ :param float linewidth: width of axis line. :param str linecolor: color of axis line. """ + spin_up_trace_style_dict = { "line": {"width": 3}, "mode": "lines", "visible": "legendonly", } + """ Line style for Spin.up traces. @@ -104,11 +111,13 @@ :param str mode: Plotly mode. :param str visible: Trace visibility. """ + spin_down_trace_style_dict = { "line": {"width": 3, "dash": "dash"}, "mode": "lines", "visible": "legendonly", } + """ Line style for Spin.down traces. @@ -116,11 +125,13 @@ :param str mode: Plotly mode. :param str visible: Trace visibility. """ + legend_style_dict = { "bordercolor": "black", "borderwidth": 2, "traceorder": "normal", } + """ Legend style. From c791bc04a3a53adbeed4b8c002b63dceba77121a Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Mon, 26 Feb 2024 21:38:30 +0100 Subject: [PATCH 7/9] Add codecov config --- codecov.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 codecov.yml diff --git a/codecov.yml b/codecov.yml new file mode 100644 index 00000000..82d02ab0 --- /dev/null +++ b/codecov.yml @@ -0,0 +1,6 @@ +coverage: + status: + project: + default: + target: 97% + threshold: 1% From afd084dd402767625612c7a3255e1e9c56d54cca Mon Sep 17 00:00:00 2001 From: "J. George" Date: Mon, 26 Feb 2024 22:28:34 +0100 Subject: [PATCH 8/9] Update paper/paper.md --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index 456f79b8..f0ac9f80 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -85,7 +85,7 @@ providing generous computing time on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de) (project pn73da) that enabled rigorous testing of this package on a diverse set of compounds. The authors thank Jonas Grandel for reviewing the docstrings and testing package functionalities -and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate contributions made by the reviewers [Eric Berquist](https://github.com/berquist) and [Sarath Menon](https://github.com/srmnitc) +and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate contributions made by the reviewers that helped make this code more user and developer-friendly. # References From e63f62076024a74cf216e03918d8ea7830c7b616 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Mon, 26 Feb 2024 22:33:10 +0100 Subject: [PATCH 9/9] Update paper/paper.md --- paper/paper.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index f0ac9f80..0ea6be37 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -85,7 +85,6 @@ providing generous computing time on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de) (project pn73da) that enabled rigorous testing of this package on a diverse set of compounds. The authors thank Jonas Grandel for reviewing the docstrings and testing package functionalities -and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate contributions made by the reviewers -that helped make this code more user and developer-friendly. +and tutorials. The authors would also like to acknowledge the maintainers of pymatgen and LOBSTER program developers. The authors also greatly appreciate the contributions of the reviewers, who have helped to make this code more user and developer friendly. # References