From 15b63ee3845cf306a5aeec9b40859260b12ae1f0 Mon Sep 17 00:00:00 2001 From: Oliver Backhouse Date: Tue, 17 Dec 2024 16:44:33 +0000 Subject: [PATCH 1/3] Add LCCD and LCCSD to named ansatzes --- ebcc/core/ansatz.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/ebcc/core/ansatz.py b/ebcc/core/ansatz.py index da8c043f..5da4591b 100644 --- a/ebcc/core/ansatz.py +++ b/ebcc/core/ansatz.py @@ -21,6 +21,8 @@ "CCSD(T)": ("CCSD(T)", "", 0, 0), "CC2": ("CC2", "", 0, 0), "CC3": ("CC3", "", 0, 0), + "LCCD": ("LCCD", "", 0, 0), + "LCCSD": ("LCCSD", "", 0, 0), "QCISD": ("QCISD", "", 0, 0), "DCD": ("DCD", "", 0, 0), "DCSD": ("DCSD", "", 0, 0), From 125fcfc63096155f55090bf22b24b855f0d8fefc Mon Sep 17 00:00:00 2001 From: Oliver Backhouse Date: Tue, 17 Dec 2024 16:50:43 +0000 Subject: [PATCH 2/3] Fix package discovery --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 5a2f1500..e3caeee9 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -38,8 +38,8 @@ requires = [ ] build-backend = "setuptools.build_meta" -[tool.setuptools] -packages = ["ebcc"] +[tool.setuptools.packages.find] +include = ["ebcc*"] [project.optional-dependencies] numpy = [] From 0ec7fe220feb06416c7dbdd274a62d6a38095b4a Mon Sep 17 00:00:00 2001 From: Oliver Backhouse Date: Tue, 17 Dec 2024 16:52:30 +0000 Subject: [PATCH 3/3] That wasn't supposed to be in yet --- ebcc/core/ansatz.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/ebcc/core/ansatz.py b/ebcc/core/ansatz.py index 5da4591b..da8c043f 100644 --- a/ebcc/core/ansatz.py +++ b/ebcc/core/ansatz.py @@ -21,8 +21,6 @@ "CCSD(T)": ("CCSD(T)", "", 0, 0), "CC2": ("CC2", "", 0, 0), "CC3": ("CC3", "", 0, 0), - "LCCD": ("LCCD", "", 0, 0), - "LCCSD": ("LCCSD", "", 0, 0), "QCISD": ("QCISD", "", 0, 0), "DCD": ("DCD", "", 0, 0), "DCSD": ("DCSD", "", 0, 0),