From 679c4237a09532670fe94450099a99e37d8baaf0 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Mon, 4 Jan 2021 14:34:01 +0200 Subject: [PATCH 01/10] Declaring relations between 'elements', 'nelements' and 'elements_ratios'. --- optimade.rst | 3 +++ 1 file changed, 3 insertions(+) diff --git a/optimade.rst b/optimade.rst index 0445a403b..c7dda8a6f 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1821,6 +1821,7 @@ elements - **Query**: MUST be a queryable property with support for all mandatory filter features. - The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters. - The order MUST be alphabetical. + - MUST be correlated with the list property `elements\_ratios`_. - Note: This property SHOULD NOT contain the string "X" to indicate non-chemical elements or "vacancy" to indicate vacancies (in contrast to the field :field:`chemical_symbols` for the :property:`species` property). - **Examples**: @@ -1841,6 +1842,7 @@ nelements - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be :val:`null`. - **Query**: MUST be a queryable property with support for all mandatory filter features. + - MUST be equal to the lengths of the list properties `elements`_ and `elements\_ratios`_. - **Examples**: @@ -1863,6 +1865,7 @@ elements\_ratios - **Query**: MUST be a queryable property with support for all mandatory filter features. - Composed by the proportions of elements in the structure as a list of floating point numbers. - The sum of the numbers MUST be 1.0 (within floating point accuracy) + - MUST be correlated with the list property `elements`_. - **Examples**: From 45e159c27741474a554cfb0143bde42351aca966 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 3 Mar 2021 12:49:01 +0200 Subject: [PATCH 02/10] Update optimade.rst Co-authored-by: Casper Welzel Andersen <43357585+CasperWA@users.noreply.github.com> --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index c7dda8a6f..6d1c6123e 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1842,7 +1842,7 @@ nelements - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be :val:`null`. - **Query**: MUST be a queryable property with support for all mandatory filter features. - - MUST be equal to the lengths of the list properties `elements`_ and `elements\_ratios`_. + - MUST be equal to the lengths of the list properties `elements`_ and `elements\_ratios`_, if they are provided. - **Examples**: From 5ba4465da8a9cf027899781af9eca9396c437fe6 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 3 Mar 2021 13:03:07 +0200 Subject: [PATCH 03/10] elements_ratios: replacing "correlated" with more intuitive formulation. --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 6d1c6123e..c64c42874 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1865,7 +1865,7 @@ elements\_ratios - **Query**: MUST be a queryable property with support for all mandatory filter features. - Composed by the proportions of elements in the structure as a list of floating point numbers. - The sum of the numbers MUST be 1.0 (within floating point accuracy) - - MUST be correlated with the list property `elements`_. + - MUST refer to the elements in the same order as `elements`_. - **Examples**: From 49412b8e383b13334bd1b594157565ab02e2ce61 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 3 Mar 2021 13:05:45 +0200 Subject: [PATCH 04/10] Describing the relation between `elements` and `elements_ratios`. --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index c64c42874..2baf7a0fc 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1865,7 +1865,7 @@ elements\_ratios - **Query**: MUST be a queryable property with support for all mandatory filter features. - Composed by the proportions of elements in the structure as a list of floating point numbers. - The sum of the numbers MUST be 1.0 (within floating point accuracy) - - MUST refer to the elements in the same order as `elements`_. + - MUST refer to the elements in the same order as `elements`_, if the latter is provided. - **Examples**: From 9c868a1785b4765ecd245a276a141048b1b82fdf Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 3 Mar 2021 13:07:33 +0200 Subject: [PATCH 05/10] Update optimade.rst Co-authored-by: Rickard Armiento --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 2baf7a0fc..863e14582 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1821,7 +1821,7 @@ elements - **Query**: MUST be a queryable property with support for all mandatory filter features. - The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters. - The order MUST be alphabetical. - - MUST be correlated with the list property `elements\_ratios`_. + - MUST refer to the elements in the same order as `elements\_ratios`_. - Note: This property SHOULD NOT contain the string "X" to indicate non-chemical elements or "vacancy" to indicate vacancies (in contrast to the field :field:`chemical_symbols` for the :property:`species` property). - **Examples**: From e6f0b007441efb1684f942ee42263ae884ea9cd1 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 3 Mar 2021 13:08:40 +0200 Subject: [PATCH 06/10] Describing the relation between `elements` and `elements_ratios`. --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 863e14582..2d832c91f 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1821,7 +1821,7 @@ elements - **Query**: MUST be a queryable property with support for all mandatory filter features. - The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters. - The order MUST be alphabetical. - - MUST refer to the elements in the same order as `elements\_ratios`_. + - MUST refer to the elements in the same order as `elements\_ratios`_, if the latter is provided. - Note: This property SHOULD NOT contain the string "X" to indicate non-chemical elements or "vacancy" to indicate vacancies (in contrast to the field :field:`chemical_symbols` for the :property:`species` property). - **Examples**: From 263a303c5ff384ed8b26e0c68ea045107b5b86ae Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 17 Mar 2021 08:18:45 +0200 Subject: [PATCH 07/10] Explicitly listing the requirements on both length and order. --- optimade.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/optimade.rst b/optimade.rst index 2d832c91f..6a2a68018 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1821,7 +1821,7 @@ elements - **Query**: MUST be a queryable property with support for all mandatory filter features. - The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters. - The order MUST be alphabetical. - - MUST refer to the elements in the same order as `elements\_ratios`_, if the latter is provided. + - MUST be of equal length as `elements\_ratios` and refer to the elements in the same order as `elements\_ratios`_, if the latter is provided. - Note: This property SHOULD NOT contain the string "X" to indicate non-chemical elements or "vacancy" to indicate vacancies (in contrast to the field :field:`chemical_symbols` for the :property:`species` property). - **Examples**: @@ -1865,7 +1865,7 @@ elements\_ratios - **Query**: MUST be a queryable property with support for all mandatory filter features. - Composed by the proportions of elements in the structure as a list of floating point numbers. - The sum of the numbers MUST be 1.0 (within floating point accuracy) - - MUST refer to the elements in the same order as `elements`_, if the latter is provided. + - MUST be of equal length as `elements` and refer to the elements in the same order as `elements`_, if the latter is provided. - **Examples**: From e3bbc99db7ec717a3babfe83415b8cfb5d4e610f Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 6 May 2021 16:46:49 +0300 Subject: [PATCH 08/10] Update optimade.rst Co-authored-by: Rickard Armiento --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 6a2a68018..984e03aec 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1865,7 +1865,7 @@ elements\_ratios - **Query**: MUST be a queryable property with support for all mandatory filter features. - Composed by the proportions of elements in the structure as a list of floating point numbers. - The sum of the numbers MUST be 1.0 (within floating point accuracy) - - MUST be of equal length as `elements` and refer to the elements in the same order as `elements`_, if the latter is provided. + - MUST refer to the same elements in the same order, and therefore be of the same length, as `elements`_, if the latter is provided. - **Examples**: From 0e6bb51abe1b47964bf4a1be80327d8ce825c169 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 6 May 2021 16:54:44 +0300 Subject: [PATCH 09/10] Rewording according to @rartino's suggestion. --- optimade.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/optimade.rst b/optimade.rst index 984e03aec..934f79667 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1821,7 +1821,7 @@ elements - **Query**: MUST be a queryable property with support for all mandatory filter features. - The strings are the chemical symbols, i.e., either a single uppercase letter or an uppercase letter followed by a number of lowercase letters. - The order MUST be alphabetical. - - MUST be of equal length as `elements\_ratios` and refer to the elements in the same order as `elements\_ratios`_, if the latter is provided. + - MUST refer to the same elements in the same order, and therefore be of the same length, as `elements\_ratios`_, if the latter is provided. - Note: This property SHOULD NOT contain the string "X" to indicate non-chemical elements or "vacancy" to indicate vacancies (in contrast to the field :field:`chemical_symbols` for the :property:`species` property). - **Examples**: @@ -1842,7 +1842,7 @@ nelements - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be :val:`null`. - **Query**: MUST be a queryable property with support for all mandatory filter features. - - MUST be equal to the lengths of the list properties `elements`_ and `elements\_ratios`_, if they are provided. + - MUST refer to the same elements in the same order, and therefore be of the same length, as `elements`_ and `elements\_ratios`_, if they are provided. - **Examples**: From fb3bd0365eee50b3edfd408e80352b41a9f5cf6a Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Thu, 6 May 2021 16:57:29 +0300 Subject: [PATCH 10/10] Reverting accidentally modified definition of `nelements`. --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 934f79667..66f46acf3 100644 --- a/optimade.rst +++ b/optimade.rst @@ -1842,7 +1842,7 @@ nelements - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be :val:`null`. - **Query**: MUST be a queryable property with support for all mandatory filter features. - - MUST refer to the same elements in the same order, and therefore be of the same length, as `elements`_ and `elements\_ratios`_, if they are provided. + - MUST be equal to the lengths of the list properties `elements`_ and `elements\_ratios`_, if they are provided. - **Examples**: