diff --git a/data/data_GDB9.xyz b/data/soap_atomic_charges/data_GDB9.xyz similarity index 100% rename from data/data_GDB9.xyz rename to data/soap_atomic_charges/data_GDB9.xyz diff --git a/data/data_GDB9.xyz.idx b/data/soap_atomic_charges/data_GDB9.xyz.idx similarity index 100% rename from data/data_GDB9.xyz.idx rename to data/soap_atomic_charges/data_GDB9.xyz.idx diff --git a/soap_atomic_charges.ipynb b/soap_atomic_charges.ipynb index 5aa34bfd5d139324fec7964d3a3ff0c2c551efb5..1493b163d41d615e0f2ed31468c2ab25b22c8c70 100644 --- a/soap_atomic_charges.ipynb +++ b/soap_atomic_charges.ipynb @@ -59,8 +59,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:16.215410Z", - "start_time": "2019-09-25T22:52:15.532494Z" + "end_time": "2020-02-01T15:49:29.464476Z", + "start_time": "2020-02-01T15:49:28.481566Z" } }, "outputs": [], @@ -91,13 +91,13 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.442834Z", - "start_time": "2019-09-25T22:52:16.218767Z" + "end_time": "2020-02-01T15:49:58.099289Z", + "start_time": "2020-02-01T15:49:56.742502Z" } }, "outputs": [], "source": [ - "atAll = read('data/data_GDB9.xyz', index=':')" + "atAll = read('data/soap_atomic_charges/data_GDB9.xyz', index=':')" ] }, { @@ -105,8 +105,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.583558Z", - "start_time": "2019-09-25T22:52:17.467167Z" + "end_time": "2020-02-01T15:50:04.703867Z", + "start_time": "2020-02-01T15:50:04.602132Z" }, "scrolled": true }, @@ -121,8 +121,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.626957Z", - "start_time": "2019-09-25T22:52:17.593262Z" + "end_time": "2020-02-01T15:50:06.958485Z", + "start_time": "2020-02-01T15:50:06.933688Z" } }, "outputs": [], @@ -136,8 +136,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.673933Z", - "start_time": "2019-09-25T22:52:17.636574Z" + "end_time": "2020-02-01T15:50:07.123666Z", + "start_time": "2020-02-01T15:50:07.111981Z" } }, "outputs": [], @@ -151,8 +151,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.678354Z", - "start_time": "2019-09-25T22:52:17.653481Z" + "end_time": "2020-02-01T15:50:07.276677Z", + "start_time": "2020-02-01T15:50:07.265897Z" } }, "outputs": [], @@ -194,8 +194,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.733101Z", - "start_time": "2019-09-25T22:52:17.691383Z" + "end_time": "2020-02-01T15:50:08.096445Z", + "start_time": "2020-02-01T15:50:08.064080Z" } }, "outputs": [], @@ -227,8 +227,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:17.765740Z", - "start_time": "2019-09-25T22:52:17.757070Z" + "end_time": "2020-02-01T15:50:08.560673Z", + "start_time": "2020-02-01T15:50:08.536423Z" } }, "outputs": [], @@ -241,8 +241,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:24.778430Z", - "start_time": "2019-09-25T22:52:17.773856Z" + "end_time": "2020-02-01T15:50:13.228921Z", + "start_time": "2020-02-01T15:50:08.817713Z" } }, "outputs": [], @@ -279,8 +279,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:24.852936Z", - "start_time": "2019-09-25T22:52:24.786811Z" + "end_time": "2020-02-01T15:50:13.256132Z", + "start_time": "2020-02-01T15:50:13.232299Z" } }, "outputs": [], @@ -293,8 +293,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:24.886653Z", - "start_time": "2019-09-25T22:52:24.870386Z" + "end_time": "2020-02-01T15:50:13.322094Z", + "start_time": "2020-02-01T15:50:13.275104Z" } }, "outputs": [], @@ -307,8 +307,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:24.930887Z", - "start_time": "2019-09-25T22:52:24.912868Z" + "end_time": "2020-02-01T15:50:13.362758Z", + "start_time": "2020-02-01T15:50:13.336871Z" } }, "outputs": [], @@ -328,8 +328,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:25.021311Z", - "start_time": "2019-09-25T22:52:24.939171Z" + "end_time": "2020-02-01T15:50:13.446397Z", + "start_time": "2020-02-01T15:50:13.367733Z" } }, "outputs": [], @@ -354,8 +354,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:25.211566Z", - "start_time": "2019-09-25T22:52:25.028588Z" + "end_time": "2020-02-01T15:50:13.499351Z", + "start_time": "2020-02-01T15:50:13.452904Z" } }, "outputs": [], @@ -371,8 +371,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:25.835847Z", - "start_time": "2019-09-25T22:52:25.220101Z" + "end_time": "2020-02-01T15:50:13.887560Z", + "start_time": "2020-02-01T15:50:13.504720Z" } }, "outputs": [], @@ -405,8 +405,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:26.152153Z", - "start_time": "2019-09-25T22:52:25.839195Z" + "end_time": "2020-02-01T15:50:14.319355Z", + "start_time": "2020-02-01T15:50:13.931768Z" } }, "outputs": [], @@ -424,8 +424,8 @@ "execution_count": null, "metadata": { "ExecuteTime": { - "end_time": "2019-09-25T22:52:26.456613Z", - "start_time": "2019-09-25T22:52:26.154917Z" + "end_time": "2020-02-01T15:50:14.644356Z", + "start_time": "2020-02-01T15:50:14.322871Z" } }, "outputs": [],