From 71301288b8ca9c85592b73b86a3db3432fe3bf31 Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Fri, 28 Jun 2024 11:33:39 -0700 Subject: [PATCH] Add some required potcars. --- .github/workflows/test.yml | 1 + ... Phase and Electrochemical Stability.ipynb | 4 +- ...dination environments in a structure.ipynb | 150 +++++++++--------- notebooks/psp/POTCAR.Cl.gz | Bin 0 -> 59013 bytes notebooks/psp/POTCAR.Cs_sv.gz | Bin 0 -> 64672 bytes notebooks/psp/POTCAR.Li_sv.gz | Bin 0 -> 47409 bytes notebooks/psp/POTCAR.P.gz | Bin 0 -> 59150 bytes notebooks/psp/POTCAR.S.gz | Bin 0 -> 59111 bytes 8 files changed, 82 insertions(+), 73 deletions(-) create mode 100644 notebooks/psp/POTCAR.Cl.gz create mode 100644 notebooks/psp/POTCAR.Cs_sv.gz create mode 100644 notebooks/psp/POTCAR.Li_sv.gz create mode 100644 notebooks/psp/POTCAR.P.gz create mode 100644 notebooks/psp/POTCAR.S.gz diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index d3fc1f3..9049f86 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -27,6 +27,7 @@ jobs: env: PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} + PMG_VASP_PSP_DIR: /home/runner/matgenb/matgenb/notebooks/psp steps: - name: Check out repo diff --git a/notebooks/2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 2 - Phase and Electrochemical Stability.ipynb b/notebooks/2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 2 - Phase and Electrochemical Stability.ipynb index 331c03c..ae13fb3 100644 --- a/notebooks/2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 2 - Phase and Electrochemical Stability.ipynb +++ b/notebooks/2016-09-08-Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors Part 2 - Phase and Electrochemical Stability.ipynb @@ -4484,9 +4484,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.5" + "version": "3.11.8" } }, "nbformat": 4, - "nbformat_minor": 1 + "nbformat_minor": 4 } diff --git a/notebooks/2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.ipynb b/notebooks/2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.ipynb index 2c57422..5995796 100644 --- a/notebooks/2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.ipynb +++ b/notebooks/2018-01-01-ChemEnv - How to automatically identify coordination environments in a structure.ipynb @@ -69,7 +69,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -80,7 +80,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -109,9 +109,24 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "7f07db73c99049268221acd2062338e3", + "version_major": 2, + "version_minor": 0 + }, + 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