From 9608f0b8c7925f4b7bd3e63907b252ccc2136689 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 2 Jun 2022 10:16:19 -0700 Subject: [PATCH 1/3] Update requirements.txt FireWorks > 2 is required for compatibility with the latest pymongo (>4) --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index d0265ce57..bc212fb76 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,5 +1,5 @@ custodian==2022.1.17 -FireWorks==1.9.7 +FireWorks==2.0.3 maggma==0.44.0 monty==2021.6.10 networkx==2.5.1 From d82d8a526ba383ce4afe519505ab9dcc13c52566 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Thu, 2 Jun 2022 11:09:24 -0700 Subject: [PATCH 2/3] Update setup.py --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index a13e14625..fa8b92172 100644 --- a/setup.py +++ b/setup.py @@ -24,7 +24,7 @@ zip_safe=False, install_requires=[ "custodian>=2019.8.24", - "FireWorks>=1.4.0", + "FireWorks>=2.0.3", "maggma>=0.44.0", "monty>=2.0.6", "networkx", From 7585c53334135669a7f706d282774beb1fa8617f Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Mon, 8 Aug 2022 14:01:05 -0700 Subject: [PATCH 3/3] QChemDrone: fix freq parsing for single atoms --- atomate/qchem/drones.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/atomate/qchem/drones.py b/atomate/qchem/drones.py index 40e047908..2babb8fc7 100644 --- a/atomate/qchem/drones.py +++ b/atomate/qchem/drones.py @@ -232,7 +232,8 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun): ] if d["output"]["job_type"] in ["freq", "frequency"]: d["output"]["frequencies"] = d_calc_final["frequencies"] - d["output"]["frequency_modes"] = d_calc_final["frequency_mode_vectors"] + # Note: for single-atom freq calcs, this key may not exist + d["output"]["frequency_modes"] = d_calc_final.get("frequency_mode_vectors", []) d["output"]["enthalpy"] = d_calc_final["total_enthalpy"] d["output"]["entropy"] = d_calc_final["total_entropy"] if d["input"]["job_type"] in ["opt", "optimization", "ts"]: