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nmayhall-vt committed Aug 8, 2023
2 parents a8d5393 + bb56f11 commit f6f6cbc
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2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
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Expand Up @@ -19,7 +19,7 @@ jobs:
matrix:
version:
- '1.7'
- 'nightly'
- '1.8'
os:
- ubuntu-latest
- macOS-latest
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87 changes: 19 additions & 68 deletions Manifest.toml
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@@ -1,6 +1,6 @@
# This file is machine-generated - editing it directly is not advised

julia_version = "1.7.2"
julia_version = "1.7.3"
manifest_format = "2.0"

[[deps.ANSIColoredPrinters]]
Expand All @@ -14,16 +14,11 @@ git-tree-sha1 = "69f7020bd72f069c219b5e8c236c1fa90d2cb409"
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version = "1.2.1"

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version = "0.3.4"

[[deps.ActiveSpaceSolvers]]
deps = ["Arpack", "BenchmarkTools", "BlockDavidson", "Documenter", "InCoreIntegrals", "InteractiveUtils", "JLD2", "KrylovKit", "LinearAlgebra", "LinearMaps", "NPZ", "OrderedCollections", "Parameters", "Printf", "Profile", "QCBase", "StaticArrays", "TensorOperations", "TimerOutputs"]
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git-tree-sha1 = "f781036635964dfdd47b61e04473a028e2f22904"
repo-rev = "main"
repo-url = "https://github.com/nmayhall-vt/ActiveSpaceSolvers.jl"
repo-url = "https://github.com/nmayhall-vt/ActiveSpaceSolvers.jl.git"
uuid = "f8e94ea7-44cc-4f7e-92b7-2a8da6f47aca"
version = "0.1.0"

Expand Down Expand Up @@ -73,10 +68,10 @@ uuid = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
version = "1.3.1"

[[deps.BlockDavidson]]
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version = "0.1.0"

Expand Down Expand Up @@ -109,18 +104,6 @@ git-tree-sha1 = "1833bda4a027f4b2a1c984baddcf755d77266818"
uuid = "da1fd8a2-8d9e-5ec2-8556-3022fb5608a2"
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[[deps.ColorTypes]]
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[[deps.Colors]]
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[[deps.CommonSubexpressions]]
deps = ["MacroTools", "Test"]
git-tree-sha1 = "7b8a93dba8af7e3b42fecabf646260105ac373f7"
Expand Down Expand Up @@ -202,7 +185,7 @@ uuid = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
version = "0.27.23"

[[deps.Downloads]]
deps = ["ArgTools", "LibCURL", "NetworkOptions"]
deps = ["ArgTools", "FileWatching", "LibCURL", "NetworkOptions"]
uuid = "f43a241f-c20a-4ad4-852c-f6b1247861c6"

[[deps.ExprTools]]
Expand All @@ -216,6 +199,9 @@ git-tree-sha1 = "94f5101b96d2d968ace56f7f2db19d0a5f592e28"
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git-tree-sha1 = "87519eb762f85534445f5cda35be12e32759ee14"
Expand All @@ -228,18 +214,6 @@ git-tree-sha1 = "5a2cff9b6b77b33b89f3d97a4d367747adce647e"
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git-tree-sha1 = "187198a4ed8ccd7b5d99c41b69c679269ea2b2d4"
Expand Down Expand Up @@ -268,12 +242,6 @@ git-tree-sha1 = "ebb892e1df16040a845e1d11087e4fbfe10323a8"
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Expand All @@ -288,17 +256,12 @@ version = "0.2.2"

[[deps.InCoreIntegrals]]
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repo-url = "https://github.com/nmayhall-vt/InCoreIntegrals.jl.git"
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[[deps.InteractiveUtils]]
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Expand Down Expand Up @@ -351,9 +314,9 @@ version = "4.14.0"

[[deps.LLVMExtra_jll]]
deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl", "Pkg", "TOML"]
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git-tree-sha1 = "d64a0aff6691612ab9fb0117b0995270871c5dfc"
Expand All @@ -364,12 +327,6 @@ version = "1.3.0"
deps = ["Artifacts", "Pkg"]
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[[deps.LeftChildRightSiblingTrees]]
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[[deps.LibCURL]]
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Expand Down Expand Up @@ -541,17 +498,17 @@ version = "1.94.1"

[[deps.QCBase]]
deps = ["Printf", "StaticArrays"]
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repo-rev = "main"
repo-url = "https://github.com/nmayhall-vt/QCBase.jl"
repo-url = "https://github.com/nmayhall-vt/QCBase.jl.git"
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version = "0.1.0"

[[deps.RDM]]
deps = ["ActiveSpaceSolvers", "BlockDavidson", "InCoreIntegrals", "JLD2", "LinearAlgebra", "NPZ", "Printf", "QCBase", "Random", "TensorOperations"]
git-tree-sha1 = "c4bbed33b4638ebe262cdc78e25c6f4e8b02df69"
deps = ["BlockDavidson", "InCoreIntegrals", "JLD2", "LinearAlgebra", "NPZ", "Printf", "QCBase", "Random", "TensorOperations"]
git-tree-sha1 = "c6b25e020bf0ae8549b8182caf70834ba57b316b"
repo-rev = "main"
repo-url = "https://github.com/nmayhall-vt/RDM.jl"
repo-url = "https://github.com/nmayhall-vt/RDM.jl.git"
uuid = "e382014c-6717-46ba-99dc-880f59d7a5e4"
version = "0.1.0"

Expand Down Expand Up @@ -626,12 +583,6 @@ git-tree-sha1 = "d75bda01f8c31ebb72df80a46c88b25d1c79c56d"
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[[deps.StatProfilerHTML]]
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[[deps.StaticArrays]]
deps = ["LinearAlgebra", "Random", "StaticArraysCore", "Statistics"]
git-tree-sha1 = "2189eb2c1f25cb3f43e5807f26aa864052e50c17"
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2 changes: 1 addition & 1 deletion Project.toml
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Expand Up @@ -17,13 +17,13 @@ PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
QCBase = "0dbae682-d491-4cbc-9a73-7148926f1b63"
RDM = "e382014c-6717-46ba-99dc-880f59d7a5e4"
Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
StatProfilerHTML = "a8a75453-ed82-57c9-9e16-4cd1196ecbf5"
StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
Term = "22787eb5-b846-44ae-b979-8e399b8463ab"

[compat]
StatProfilerHTML = "1"
JLD2 = "0.4"
julia = "≥ 1.7"

[extras]
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77 changes: 75 additions & 2 deletions README.md
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@@ -1,9 +1,82 @@
# ClusterMeanField

[![Build Status](https://github.com/nmayhall-vt/ClusterMeanField.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/nmayhall-vt/ClusterMeanField.jl/actions/workflows/CI.yml?query=branch%3Amain)
[![Coverage](https://codecov.io/gh/nmayhall-vt/ClusterMeanField.jl/branch/main/graph/badge.svg)](https://codecov.io/gh/nmayhall-vt/ClusterMeanField.jl)

### Installation

Perform `CMF` (Cluster Mean-Field) calculations. This is simply a variational optimization of both orbital and cluster state parameters, minimizing the energy of a single TPS. This was originally proposed by Scuseria and coworkers [link](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.92.085101).

## Installation with Conda
1. Download

```bash
git clone https://github.com/nmayhall-vt/ClusterMeanField.jl.git
cd ClusterMeanField.jl/
```


2. Create conda environment to install Julia and will hold the PySCF executable. Install Julia with conda makes sure the correct python version will be found when using PyCall. where `-tauto` let's Julia pick the max number of threads. Use `-t N` to select `N` manually. Removing defaults to 1 thread.

```bash
conda create -n my_env python=3.7
conda activate my_env
conda install julia
conda install numpy
pip install pyscf
julia --project=./ -tauto
```


3. Build PyCall from Julia REPL

```julia
using Pkg; Pkg.build("PyCall")
```


4. Run tests
```
Pkg.test()
```


## Installation with Conda on an Apple M1 chip
1. Download

```bash
git clone https://github.com/nmayhall-vt/ClusterMeanField.jl.git
cd ClusterMeanField.jl/
```


2. Create conda environment to install Julia and will hold the PySCF executable. Install Julia with conda makes sure the correct python version will be found when using PyCall. where `-tauto` let's Julia pick the max number of threads. Use `-t N` to select `N` manually. Removing defaults to 1 thread.

```bash
CONDA_SUBDIR=osx-64 conda create -n myenv_x86 python=3.7
conda activate my_env_X86
conda config --env --set subdir osx-64
conda install julia
conda install numpy
pip install pyscf
julia --project=./ -tauto
```


3. Build PyCall from Julia REPL

```julia
using Pkg; Pkg.build("PyCall")
```


4. Run tests
```
Pkg.test()
```



## Installation with Virtual Environment
#### (might have issues with building PyCall and directing to correct python version)
1. Download

```bash
Expand Down
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