From c9de1d4523b1c1f9ebf3c90c4a291d61ac6987d6 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Sat, 12 Aug 2023 09:32:30 +0200 Subject: [PATCH 1/5] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 66eae526..88f72d90 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ readme = "README.md" keywords = ["high-throughput", "automated", "lobsteroutput", "bonding-analysis"] license = { text = "BSD 3-Clause" } authors = [{ name = "Janine George", email = "janine.george@bam.de" }] -version = "0.2.9" +version = "0.3.0" classifiers = [ "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.8", From b633b4257398da2166f3d4cb4faad2b27800cab6 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Sun, 13 Aug 2023 16:09:46 +0200 Subject: [PATCH 2/5] Add interactive plotter --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index efcfaf2c..06acb64e 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,8 @@ You can also pip install the package in development mode by writing ``pip instal We included options to plot COHPs/COBIs/COOPs from the command line. ``lobsterpy plot 1 2`` will plot COHPs of the first and second bond from ``COHPCAR.lobster``. It is possible to sum or integrate the COHPs as well (``--summed``, ``--integrated``). You can switch to COBIs or COOPs by using ``--cobis`` or ``--coops``, respectively. + An interactive plot is available via ``lobsterpy automatic-plot-ia``. + * **Other command line tools**: ``lobsterpy create-inputs`` will create standard inputs based on existing POSCAR, POTCAR, INCAR files. It will allow to test for different basis sets that are available in Lobster. Currently only available for PBE_54 POTCARs. From b57b4473ae594c689d383f83630c26ec428237b1 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Sun, 13 Aug 2023 16:11:55 +0200 Subject: [PATCH 3/5] Update README.md --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 06acb64e..5f0e6551 100644 --- a/README.md +++ b/README.md @@ -24,8 +24,10 @@ You can also pip install the package in development mode by writing ``pip instal You can use ``lobsterpy description`` for an automated analysis of COHPs for relevant cation-anion bonds or ``lobsterpy automatic-plot`` to plot the results automatically. It will evaluate all COHPs with ICOHP values down to 10% of the strongest ICOHP. You can enforce an analysis of all bonds by using ``lobsterpy automatic-plot --allbonds`` . Currently, the computed Mulliken charges will be used to determine cations and anions. If no ``CHARGE.lobster`` is available, the algorithm will fall back to the BondValence analysis from pymatgen. Please be aware that LobsterPy can only analyze bonds that have been included in the initial Lobster computation. Thus, please use the cohpgenerator within Lobster. + +An interactive plot is available via ``lobsterpy automatic-plot-ia``. - It is also possible to start this automatic analysis from Python script. See "examples" for scripts. + It is also possible to start this automatic analysis from a Python script. See "examples" for scripts. * **Command line plotter**: @@ -33,8 +35,6 @@ You can also pip install the package in development mode by writing ``pip instal We included options to plot COHPs/COBIs/COOPs from the command line. ``lobsterpy plot 1 2`` will plot COHPs of the first and second bond from ``COHPCAR.lobster``. It is possible to sum or integrate the COHPs as well (``--summed``, ``--integrated``). You can switch to COBIs or COOPs by using ``--cobis`` or ``--coops``, respectively. - An interactive plot is available via ``lobsterpy automatic-plot-ia``. - * **Other command line tools**: ``lobsterpy create-inputs`` will create standard inputs based on existing POSCAR, POTCAR, INCAR files. It will allow to test for different basis sets that are available in Lobster. Currently only available for PBE_54 POTCARs. From 70784976866794a8a1b33185ed0956e68f604cea Mon Sep 17 00:00:00 2001 From: "J. George" Date: Sun, 13 Aug 2023 16:13:29 +0200 Subject: [PATCH 4/5] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 5f0e6551..fee80cca 100644 --- a/README.md +++ b/README.md @@ -27,7 +27,7 @@ You can also pip install the package in development mode by writing ``pip instal An interactive plot is available via ``lobsterpy automatic-plot-ia``. - It is also possible to start this automatic analysis from a Python script. See "examples" for scripts. +It is also possible to start this automatic analysis from a Python script. See "examples" for scripts. * **Command line plotter**: From 26aadd969f3a8826d1a2f8c9bfdd6ae747659c5a Mon Sep 17 00:00:00 2001 From: "J. George" Date: Sun, 13 Aug 2023 16:14:43 +0200 Subject: [PATCH 5/5] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index fee80cca..223ce8df 100644 --- a/README.md +++ b/README.md @@ -25,9 +25,9 @@ You can also pip install the package in development mode by writing ``pip instal You can use ``lobsterpy description`` for an automated analysis of COHPs for relevant cation-anion bonds or ``lobsterpy automatic-plot`` to plot the results automatically. It will evaluate all COHPs with ICOHP values down to 10% of the strongest ICOHP. You can enforce an analysis of all bonds by using ``lobsterpy automatic-plot --allbonds`` . Currently, the computed Mulliken charges will be used to determine cations and anions. If no ``CHARGE.lobster`` is available, the algorithm will fall back to the BondValence analysis from pymatgen. Please be aware that LobsterPy can only analyze bonds that have been included in the initial Lobster computation. Thus, please use the cohpgenerator within Lobster. -An interactive plot is available via ``lobsterpy automatic-plot-ia``. + An interactive plot is available via ``lobsterpy automatic-plot-ia``. -It is also possible to start this automatic analysis from a Python script. See "examples" for scripts. + It is also possible to start this automatic analysis from a Python script. See "examples" for scripts. * **Command line plotter**: