197 + "name": "conda-env-fireball_calculator-py" 198 + }, 199 + "language_info": { 200 + "codemirror_mode": { 201 + "name": "ipython", 202 + "version": 3 203 + }, 204 + "file_extension": ".py", 205 + "mimetype": "text/x-python", 206 + "name": "...
ASE与VASP的联动设置 要想在ASE环境使用VASP作为后端计算器,则必须让ASE知道如何找到VASP可执行程序,以及如何让ASE找到POTCAR赝势文件。 推荐方法是设置环境变量 # 添加到.bashrc#===exportVASP_COMMAND=/opt/vasp/vasp_sub.shexportVASP_SCRIPT=/opt/vasp/run_vasp.pyexportVASP_PP_PATH=/opt/vasp/POTCAR/links_...
Molar mass calculations are explained and there is a JavaScript calculator to aid calculations. Periodic Table of Elements Provides comprehensive data for each element of the periodic table of elements including up to 40 properties, names in 10 languages and common chemical compounds. Information also...