From 3f2924424fc1a1ec6c12c70db934d18cef8eb294 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Sun, 24 Dec 2023 16:23:58 +0000 Subject: [PATCH 1/3] let's try unpinning and see what happens --- devtools/environment.yml | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/environment.yml b/devtools/environment.yml index ee42447..0ec46bb 100644 --- a/devtools/environment.yml +++ b/devtools/environment.yml @@ -12,4 +12,4 @@ dependencies: - codecov - pip - pip: - - propka==3.1 + - propka>=3.1 diff --git a/pyproject.toml b/pyproject.toml index 745293e..4494b0b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,7 +37,7 @@ dependencies = [ "MDAnalysis>=2.0.0", "numpy", "pandas", - "propka==3.1", + "propka>=3.1", ] keywords = [ "molecular simulations", From 1293654af18cf32bcd03ce5a0459f942db92640c Mon Sep 17 00:00:00 2001 From: IAlibay Date: Sun, 24 Dec 2023 16:32:01 +0000 Subject: [PATCH 2/3] change variable name for 3.2+ support (see: https://github.com/jensengroup/propka/pull/33) --- devtools/environment.yml | 2 +- propkatraj/propkatraj.py | 2 +- pyproject.toml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/devtools/environment.yml b/devtools/environment.yml index 0ec46bb..e6c387a 100644 --- a/devtools/environment.yml +++ b/devtools/environment.yml @@ -12,4 +12,4 @@ dependencies: - codecov - pip - pip: - - propka>=3.1 + - propka>=3.2 diff --git a/propkatraj/propkatraj.py b/propkatraj/propkatraj.py index 5cc0b41..eb86c19 100644 --- a/propkatraj/propkatraj.py +++ b/propkatraj/propkatraj.py @@ -132,7 +132,7 @@ def _single_frame(self): # extract pka estimates from each residue self._pkas.append([g.pka_value for g in groups]) if self._columns is None: - self._columns = [g.atom.resNumb for g in groups] + self._columns = [g.atom.res_num for g in groups] finally: # deallocate stream pstream.close(force=True) diff --git a/pyproject.toml b/pyproject.toml index 4494b0b..0ca7912 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,7 +37,7 @@ dependencies = [ "MDAnalysis>=2.0.0", "numpy", "pandas", - "propka>=3.1", + "propka>=3.2", ] keywords = [ "molecular simulations", From 90f8ecf9f98dccc8aaa7dd8abbced27bff37b8a2 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Sun, 24 Dec 2023 16:47:47 +0000 Subject: [PATCH 3/3] pin to 3.2 for now --- devtools/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/environment.yml b/devtools/environment.yml index e6c387a..e3da90e 100644 --- a/devtools/environment.yml +++ b/devtools/environment.yml @@ -12,4 +12,4 @@ dependencies: - codecov - pip - pip: - - propka>=3.2 + - propka==3.2