From 9bc7c8b8e00f5db38876903fa353d00874c03e91 Mon Sep 17 00:00:00 2001 From: Mingqing Liao Date: Mon, 30 Mar 2020 10:47:44 -0400 Subject: [PATCH 1/3] Update README.rst --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index fab7d81c..ff240088 100644 --- a/README.rst +++ b/README.rst @@ -32,7 +32,7 @@ Anaconda_ or Miniconda_ is required. (Another option is using virtualenv_) #conda create -n ENV_NAME python=VERSION conda create -n dfttk python=3.6 #Activate - conda active dfttk + conda activate dfttk #Deactivate conda deactivate From 4cf9266d88a4a9b044cda57cb4b0dbaa356fc241 Mon Sep 17 00:00:00 2001 From: Mingqing Liao Date: Mon, 30 Mar 2020 11:13:29 -0400 Subject: [PATCH 2/3] Update run_dfttk.py Missed a comma --- dfttk/scripts/run_dfttk.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dfttk/scripts/run_dfttk.py b/dfttk/scripts/run_dfttk.py index f1dd339e..319acc37 100644 --- a/dfttk/scripts/run_dfttk.py +++ b/dfttk/scripts/run_dfttk.py @@ -370,7 +370,7 @@ def run_dfttk(): pconfig.add_argument("-df", "--default_functional", dest="DEFAULT_FUNCTIONAL", type=str, default="PBE", choices=sorted(Potcar.FUNCTIONAL_CHOICES), help="The default functional. Default: PBE") - pconfig.add_argument("-t", "--test_config", dest="TEST_CONFIG", nargs="?", const="all", default="none" + pconfig.add_argument("-t", "--test_config", dest="TEST_CONFIG", nargs="?", const="all", default="none", choices=["all", "pymatgen", "atomate"], help="Test for configurations. Note: currently only support for pymatgen.") pconfig.set_defaults(func=config) From 7cab11377ddd1e023cef900e6e59c5980375c890 Mon Sep 17 00:00:00 2001 From: Mingqing Liao Date: Mon, 30 Mar 2020 11:17:16 -0400 Subject: [PATCH 3/3] Update setup.py drop support for python3.5 (required by atomate https://atomate.org/installation.html#create-a-python-3-virtual-environment) --- setup.py | 1 - 1 file changed, 1 deletion(-) diff --git a/setup.py b/setup.py index cad7913d..a5171b2e 100644 --- a/setup.py +++ b/setup.py @@ -45,7 +45,6 @@ def readme(): 'License :: OSI Approved :: MIT License', 'Programming Language :: Python :: 3', - 'Programming Language :: Python :: 3.5', 'Programming Language :: Python :: 3.6', 'Programming Language :: Python :: 3.7', 'Programming Language :: Python :: 3.8'