From 13c9ddca3703019da0c11768fe888d8fcec2180b Mon Sep 17 00:00:00 2001 From: Maciej Gierada Date: Thu, 21 Jan 2021 19:31:42 -0800 Subject: [PATCH] fix: socket_calculator was to passed in TS.create_ts_unique_py_file() --- README.md | 6 +++--- pynta/ts.py | 2 ++ 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 57f90e76..0391244a 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,11 @@ ![Build status](https://github.com/zadorlab/pynta/workflows/Build%20status/badge.svg) +![GitHub tag (latest by date)](https://img.shields.io/github/v/tag/zadorlab/pynta?label=version) ![GitHub last commit](https://img.shields.io/github/last-commit/zadorlab/pynta?label=last%20modified) +![GitHub commits since tagged version](https://img.shields.io/github/commits-since/zadorlab/pynta/v1.0.1?color=9cf) ![GitHub](https://img.shields.io/badge/License-GPLv3-orange) -![GitHub commits since tagged version](https://img.shields.io/github/commits-since/zadorlab/pynta/v1.0.0?color=9cf) -![GitHub tag (latest by date)](https://img.shields.io/github/v/tag/zadorlab/pynta?label=version) ![GitHub top language](https://img.shields.io/github/languages/top/zadorlab/pynta?color=brightgreen) -[![Total alerts](https://img.shields.io/lgtm/alerts/g/zadorlab/pynta.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/zadorlab/pynta/alerts/) [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/zadorlab/pynta.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/zadorlab/pynta/context:python) +[![Total alerts](https://img.shields.io/lgtm/alerts/g/zadorlab/pynta.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/zadorlab/pynta/alerts/) ![GitHub repo size](https://img.shields.io/github/repo-size/zadorlab/pynta) ![GitHub all releases](https://img.shields.io/github/downloads/zadorlab/pynta/total?color=yellow) diff --git a/pynta/ts.py b/pynta/ts.py index 9e412d5c..2ee925d1 100644 --- a/pynta/ts.py +++ b/pynta/ts.py @@ -854,6 +854,7 @@ def create_unique_ts_xyz_and_png(ts_estimate_path: str) -> None: def create_ts_unique_py_file( self, + socket_calculator: str, pytemplate: str, rxn_name: str, pseudopotentials: Dict[str, str], @@ -912,6 +913,7 @@ def create_ts_unique_py_file( prefix=ts_fname[:2], ts_fname=ts_fname, facetpath=self.facetpath, + socket_calculator=socket_calculator, balsam_exe_settings=balsam_exe_settings, calc_keywords=calc_keywords, pseudopotentials=pseudopotentials,