diff --git a/_sources/docsource/amorphous_presentation.ipynb.txt b/_sources/docsource/amorphous_presentation.ipynb.txt index 65ac11de..52810e27 100644 --- a/_sources/docsource/amorphous_presentation.ipynb.txt +++ b/_sources/docsource/amorphous_presentation.ipynb.txt @@ -98,6 +98,7 @@ { "cell_type": "code", "source": [ + "! git lfs install --skip-repo --skip-smudge\n", "! pip install git+https://github.com/nanotheorygroup/kaldo" ], "metadata": { diff --git a/_sources/docsource/crystal_presentation.ipynb.txt b/_sources/docsource/crystal_presentation.ipynb.txt index 9c27f00c..b71a6bef 100644 --- a/_sources/docsource/crystal_presentation.ipynb.txt +++ b/_sources/docsource/crystal_presentation.ipynb.txt @@ -104,6 +104,7 @@ }, "outputs": [], "source": [ + "! git lfs install --skip-repo --skip-smudge\n", "! pip install git+https://github.com/nanotheorygroup/kaldo" ] }, diff --git a/docsource/amorphous_presentation.html b/docsource/amorphous_presentation.html index 7fadc8fc..18faeaff 100644 --- a/docsource/amorphous_presentation.html +++ b/docsource/amorphous_presentation.html @@ -769,7 +769,8 @@

Remote fetch and insta 
-! pip install git+https://github.com/nanotheorygroup/kaldo
+! git lfs install --skip-repo --skip-smudge
+! pip install git+https://github.com/nanotheorygroup/kaldo
diff --git a/docsource/amorphous_presentation.ipynb b/docsource/amorphous_presentation.ipynb index b4e88d37..00814adb 100644 --- a/docsource/amorphous_presentation.ipynb +++ b/docsource/amorphous_presentation.ipynb @@ -87,6 +87,7 @@ }, "outputs": [], "source": [ + "! git lfs install --skip-repo --skip-smudge\n", "! pip install git+https://github.com/nanotheorygroup/kaldo" ] }, diff --git a/docsource/crystal_presentation.html b/docsource/crystal_presentation.html index 88b0cee2..71a5c226 100644 --- a/docsource/crystal_presentation.html +++ b/docsource/crystal_presentation.html @@ -778,7 +778,8 @@

Remote fetch and insta 
-! pip install git+https://github.com/nanotheorygroup/kaldo
+! git lfs install --skip-repo --skip-smudge
+! pip install git+https://github.com/nanotheorygroup/kaldo
diff --git a/docsource/crystal_presentation.ipynb b/docsource/crystal_presentation.ipynb index 539e2198..a098641e 100644 --- a/docsource/crystal_presentation.ipynb +++ b/docsource/crystal_presentation.ipynb @@ -87,6 +87,7 @@ }, "outputs": [], "source": [ + "! git lfs install --skip-repo --skip-smudge\n", "! pip install git+https://github.com/nanotheorygroup/kaldo" ] }, diff --git a/docsource/introduction.html b/docsource/introduction.html index 0390d25b..2b78e622 100644 --- a/docsource/introduction.html +++ b/docsource/introduction.html @@ -679,12 +679,12 @@

Alternative Storage

Code Architecture

-

d44fd63aa513415a8f412c149edaf08d

+

edf77d90e6294882b4c2ab1edc1fed5e

Main Features

Below we illustrate the main features of the code

-

419bac71a316423388e19c0fd9b2fc42

+

f11eff515e1749a2b77b60a5a7322b3a

Examples

@@ -713,7 +713,7 @@

Copyright

Acknowledgements

-

28411e7c2bab459682f5a515ef26ceb6

+

b33cbf1080d74c04974e986a84405140

We gratefully acknowledge support by the Investment Software Fellowships (grant No. ACI-1547580-479590) of the NSF Molecular Sciences Software Institute (grant No. ACI-1547580) at Virginia Tech.

MolSSI builds open source software and data which serves the computational molecular science community. Explore MolSSI’s software infrastructure projects.

diff --git a/docsource/theory.html b/docsource/theory.html index b631c2a8..6b9ceef5 100644 --- a/docsource/theory.html +++ b/docsource/theory.html @@ -642,7 +642,7 @@

Quasi-Harmonic Green Kubo

Benchmarks applications

The workflow for ALD calculations is illustrated below

-

f483313a57124b81a30d9501bde18700

+

e8068990af93454c9427df9db4b26d5e

Here, we present two example simulations of both a periodic and an amorphous structure.

Ab initio silicon diamond

@@ -671,7 +671,7 @@

Ab initio silicon diamond

+

7eeea14f840346d2be116d9186f31adb

The silicon diamond modes analysis is shown above. Quantum (red) and classical (blue) results are compared. a) Normalized density of states, b) Normalized phase-space per mode g, c) lifetime per mode \tau, d) mean free path \lambda, and e) cumulative conductivity \kappa_{cum}.

@@ -693,7 +693,7 @@

Amorphous silicon

+

0d9c55c437fe4788bd5ad863bd606096

Classical and quantum properties for 4096 atom amorphous silicon system are shown above. a) density of states, b) lifetimes, c) diffusivities, and e) cumulative thermal conductivity. In spite of the increased quantum lifetimes, a decrease of 0.17W/m/K is seen in the quantum conductivity. The difference in conductivity is primarily a result of the overestimation of classical high frequency heat capacities.

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