From 43379b2b69bcdc2a7c2cdca5a1e6c75194530312 Mon Sep 17 00:00:00 2001 From: Cameron Hargreaves Date: Thu, 14 Mar 2024 14:40:58 +0100 Subject: [PATCH 1/3] Update README.md --- README.md | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index b028445..532782a 100644 --- a/README.md +++ b/README.md @@ -8,7 +8,7 @@ This repository provides the reference implementations as described in our paper If you wish to compute this metric between lots of compositions, the ElM2D high-performance library may be more useful and can be found at www.github.com/lrcfmd/ElM2D. -We reccomend installation via pip +We recommend installation via pip ``` pip install ElMD @@ -172,6 +172,17 @@ A feature vector of length 8076 can be generated by concatenating the weighted m > x = ElMD("NaCl").full_feature_vector() ``` +When using 1D unpooled elemental vectors, these may be mapped to the associated chemical formula using the `vector_to_formula` method: + +```python +x = ElMD("CaTiO3") +y = ElMD("NaCl") + +print(x.pretty_formula) +print(x.vec_to_formula(x.feature_vector)) # Same as above +print(y.vec_to_formula(x.feature_vector)) # Same as above +``` + ## Documentation Complete documentation may be found at www.elmd.io/api From c7ab99eb29b1c59f224ad6eed6213420eb08a9aa Mon Sep 17 00:00:00 2001 From: Cameron Hargreaves Date: Thu, 14 Mar 2024 14:42:12 +0100 Subject: [PATCH 2/3] Update README.md --- README.md | 5 ----- 1 file changed, 5 deletions(-) diff --git a/README.md b/README.md index 532782a..1e1fd1b 100644 --- a/README.md +++ b/README.md @@ -183,11 +183,6 @@ print(x.vec_to_formula(x.feature_vector)) # Same as above print(y.vec_to_formula(x.feature_vector)) # Same as above ``` -## Documentation - -Complete documentation may be found at www.elmd.io/api - - ## Citing If you would like to cite this code in your work, please use the Chemistry of Materials reference From 477b1eb591fb8bc69f7377d626f3b74deb2d3ee2 Mon Sep 17 00:00:00 2001 From: Cameron Hargreaves Date: Thu, 14 Mar 2024 14:43:31 +0100 Subject: [PATCH 3/3] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 1e1fd1b..cc5f186 100644 --- a/README.md +++ b/README.md @@ -172,7 +172,7 @@ A feature vector of length 8076 can be generated by concatenating the weighted m > x = ElMD("NaCl").full_feature_vector() ``` -When using 1D unpooled elemental vectors, these may be mapped to the associated chemical formula using the `vector_to_formula` method: +When using 1D unpooled elemental vectors, these may be mapped to the associated chemical formula using the `vec_to_formula` method: ```python x = ElMD("CaTiO3")