From 9b034fc9d6b965b19ea37ae61421b4fea8117d4c Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Tue, 11 Jun 2024 23:27:45 +0200 Subject: [PATCH 1/5] Describe the roles of files related to calculations. --- optimade.rst | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/optimade.rst b/optimade.rst index 67947df1..93f19d69 100644 --- a/optimade.rst +++ b/optimade.rst @@ -3533,6 +3533,12 @@ Calculations Entries -------------------- The :entry:`calculations` entries have the properties described above in section `Properties Used by Multiple Entry Types`_. +Related :entry:`files` entries specified as relationships as described in section `Relationships`_ list files used or produced by a calculation. +They MAY be defined as either input or output files in the :field:`role` field inside the :field:`meta` dictionary of the JSON:API resource identifier object. +The allowed values are :val:`input` for input files and :val:`output` for output files. +Absence of :field:`role` or :val:`null` means that the role is undefined and SHOULD NOT be assumed. +It is RECOMMENDED to order the output files in the list of calculation's relationships in a way to prioritize the files most likely to contain details describing the performed calculation. +This way a piece of output parsing software would need to read in a small number of calculation output files to possibly identify the code and the type of calculation performed. References Entries ------------------ From c58a77d7c3ef3d1ae8ce2634ce34cf19139b4aa9 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 12 Jun 2024 09:39:13 +0200 Subject: [PATCH 2/5] Slight rewrite of the proposal for calculation relationships with files. --- optimade.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/optimade.rst b/optimade.rst index 93f19d69..3fa412a8 100644 --- a/optimade.rst +++ b/optimade.rst @@ -3533,12 +3533,12 @@ Calculations Entries -------------------- The :entry:`calculations` entries have the properties described above in section `Properties Used by Multiple Entry Types`_. -Related :entry:`files` entries specified as relationships as described in section `Relationships`_ list files used or produced by a calculation. -They MAY be defined as either input or output files in the :field:`role` field inside the :field:`meta` dictionary of the JSON:API resource identifier object. +Related :entry:`files` entries specified as relationships (as described in section `Relationships`_) list files used or produced by a calculation. +They MAY be defined as either input or output files by the :field:`role` field inside the :field:`meta` dictionary of the JSON:API resource identifier object. The allowed values are :val:`input` for input files and :val:`output` for output files. Absence of :field:`role` or :val:`null` means that the role is undefined and SHOULD NOT be assumed. -It is RECOMMENDED to order the output files in the list of calculation's relationships in a way to prioritize the files most likely to contain details describing the performed calculation. -This way a piece of output parsing software would need to read in a small number of calculation output files to possibly identify the code and the type of calculation performed. +It is RECOMMENDED to order the output files in the list of calculation's relationships in a way to prioritize the files most likely to contain details which could be used to automatically analyze the performed calculation. +This way output parsing software would need to read in a small number of calculation output files to possibly identify the code, type and possibly parameters of calculation performed. References Entries ------------------ From 60f51dd3104d180e4bec8248eb85bff8ec906132 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 12 Jun 2024 16:19:30 +0200 Subject: [PATCH 3/5] Update optimade.rst Co-authored-by: Antanas Vaitkus --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 5b6e6a85..9ca75290 100644 --- a/optimade.rst +++ b/optimade.rst @@ -3536,7 +3536,7 @@ The :entry:`calculations` entries have the properties described above in section Related :entry:`files` entries specified as relationships (as described in section `Relationships`_) list files used or produced by a calculation. They MAY be defined as either input or output files by the :field:`role` field inside the :field:`meta` dictionary of the JSON:API resource identifier object. The allowed values are :val:`input` for input files and :val:`output` for output files. -Absence of :field:`role` or :val:`null` means that the role is undefined and SHOULD NOT be assumed. +If the :field:`role` field is not provided or the value is set to :val:`null`, a default role SHOULD NOT be assumed. It is RECOMMENDED to order the output files in the list of calculation's relationships in a way to prioritize the files most likely to contain details which could be used to automatically analyze the performed calculation. This way output parsing software would need to read in a small number of calculation output files to possibly identify the code, type and possibly parameters of calculation performed. From 109d8145f52a201114fc119568375032595d87d2 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 12 Jun 2024 16:19:41 +0200 Subject: [PATCH 4/5] Update optimade.rst Co-authored-by: Antanas Vaitkus --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 9ca75290..d778c920 100644 --- a/optimade.rst +++ b/optimade.rst @@ -3537,7 +3537,7 @@ Related :entry:`files` entries specified as relationships (as described in secti They MAY be defined as either input or output files by the :field:`role` field inside the :field:`meta` dictionary of the JSON:API resource identifier object. The allowed values are :val:`input` for input files and :val:`output` for output files. If the :field:`role` field is not provided or the value is set to :val:`null`, a default role SHOULD NOT be assumed. -It is RECOMMENDED to order the output files in the list of calculation's relationships in a way to prioritize the files most likely to contain details which could be used to automatically analyze the performed calculation. +It is RECOMMENDED to order the output files in the list of calculation's relationships in a way that prioritizes the files most likely to contain details which could be used to automatically analyze the performed calculation. This way output parsing software would need to read in a small number of calculation output files to possibly identify the code, type and possibly parameters of calculation performed. References Entries From 6689c1b55b0d782e4af12a9864fb015e88c511c3 Mon Sep 17 00:00:00 2001 From: Andrius Merkys Date: Wed, 12 Jun 2024 16:20:37 +0200 Subject: [PATCH 5/5] Update optimade.rst Co-authored-by: Antanas Vaitkus --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index d778c920..6ba5509f 100644 --- a/optimade.rst +++ b/optimade.rst @@ -3538,7 +3538,7 @@ They MAY be defined as either input or output files by the :field:`role` field i The allowed values are :val:`input` for input files and :val:`output` for output files. If the :field:`role` field is not provided or the value is set to :val:`null`, a default role SHOULD NOT be assumed. It is RECOMMENDED to order the output files in the list of calculation's relationships in a way that prioritizes the files most likely to contain details which could be used to automatically analyze the performed calculation. -This way output parsing software would need to read in a small number of calculation output files to possibly identify the code, type and possibly parameters of calculation performed. +Such an approach minimizes the number of calculation output files that need to be analyzed to possibly identify the code, type and parameters of the performed calculation. References Entries ------------------