Merge pull request ZimmermanGroup#48 from ZimmermanGroup/47-qchem-pixi-backend

Enable backend selection via environment variables for pixi builds

Author: joshkamm

GSM/CMakeLists.txt

@@ -2,50 +2,66 @@
 file(GLOB GSM_SRC "*.h" "*.cpp")
 add_executable(gsm ${GSM_SRC})
 
-if(NOT DEFINED GSM_ENABLE_QCHEM)
+# Helper macro to check environment variable and set cmake variable
+# This allows setting backends via pixi.toml [package.build.config] env = { GSM_ENABLE_X = "1" }
+macro(check_env_backend VAR_NAME)
+    if(DEFINED ENV{${VAR_NAME}} AND "$ENV{${VAR_NAME}}" STREQUAL "1")
+        set(${VAR_NAME} 1)
+    endif()
+endmacro()
+
+# Check environment variables for backend selection (supports pixi-build-cmake env config)
+check_env_backend(GSM_ENABLE_QCHEM)
+check_env_backend(GSM_ENABLE_QCHEM_SF)
+check_env_backend(GSM_ENABLE_MOLPRO)
+check_env_backend(GSM_ENABLE_ASE)
+check_env_backend(GSM_ENABLE_GAUSSIAN)
+check_env_backend(GSM_ENABLE_ORCA)
+check_env_backend(GSM_ENABLE_TURBOMOLE)
+
+if(NOT DEFINED GSM_ENABLE_QCHEM OR NOT GSM_ENABLE_QCHEM)
 	SET(GSM_ENABLE_QCHEM 0)
 else()
     set(CALCULATOR "qchem" CACHE STRING "Calculator")
     set(CALCULATOR_FLAG "-DGSM_ENABLE_QCHEM=1 -DQCHEM=1")
-
 endif()
 
-if(NOT DEFINED GSM_ENABLE_QCHEM_SF)
+if(NOT DEFINED GSM_ENABLE_QCHEM_SF OR NOT GSM_ENABLE_QCHEM_SF)
 	SET(GSM_ENABLE_QCHEM_SF 0)
 else()
     set(CALCULATOR "qchem_sf" CACHE STRING "Calculator")
     set(CALCULATOR_FLAG "-DGSM_ENABLE_QCHEM_SF=1 -DQCHEMSF=1")
 endif()
 
-if(NOT DEFINED GSM_ENABLE_MOLPRO)
+if(NOT DEFINED GSM_ENABLE_MOLPRO OR NOT GSM_ENABLE_MOLPRO)
 	SET(GSM_ENABLE_MOLPRO 0)
 else()
     set(CALCULATOR "molpro" CACHE STRING "Calculator")
     set(CALCULATOR_FLAG "-DGSM_ENABLE_MOLPRO=1 -DUSE_MOLPRO=1")
 endif()
 
-if(NOT DEFINED GSM_ENABLE_ASE)
+if(NOT DEFINED GSM_ENABLE_ASE OR NOT GSM_ENABLE_ASE)
 	SET(GSM_ENABLE_ASE 0)
 else()
     set(CALCULATOR "ase" CACHE STRING "Calculator")
     set(CALCULATOR_FLAG "-DGSM_ENABLE_ASE=1 -DUSE_ASE=1")
 endif()
 
-if(NOT DEFINED GSM_ENABLE_GAUSSIAN)
+if(NOT DEFINED GSM_ENABLE_GAUSSIAN OR NOT GSM_ENABLE_GAUSSIAN)
 	SET(GSM_ENABLE_GAUSSIAN 0)
 else()
     set(CALCULATOR "gaussian" CACHE STRING "Calculator")
     set(CALCULATOR_FLAG "-DGSM_ENABLE_GAUSSIAN=1 -DUSE_GAUSSIAN")
 endif()
 
-if(NOT DEFINED GSM_ENABLE_ORCA)
+if(NOT DEFINED GSM_ENABLE_ORCA OR NOT GSM_ENABLE_ORCA)
 	SET(GSM_ENABLE_ORCA 0)
 else()
     set(CALCULATOR "orca" CACHE STRING "Calculator")
     set(CALCULATOR_FLAG "-DGSM_ENABLE_ORCA=1 -DUSE_ORCA=1")
 endif()
 
-if(NOT DEFINED GSM_ENABLE_TURBOMOLE)
+if(NOT DEFINED GSM_ENABLE_TURBOMOLE OR NOT GSM_ENABLE_TURBOMOLE)
         SET(GSM_ENABLE_TURBOMOLE 0)
 else()
     set(CALCULATOR "turbomole" CACHE STRING "Calculator")

README.md

@@ -17,27 +17,56 @@ https://github.com/grimme-lab/xtb_docs/blob/master/source/gsm.rst
 
 ### Using Pixi (Recommended)
 
-The easiest way to build and use GSM is with [Pixi](https://pixi.sh/), which handles core dependencies automatically:
+The easiest way to install GSM is with [Pixi](https://pixi.sh/), which handles all dependencies automatically.
 
 1. [Install Pixi](https://pixi.sh/latest/#installation) if you haven't already
-2. Clone this repository:
+2. Install GSM globally:
 ```bash
-git clone https://github.com/ZimmermanGroup/molecularGSM.git
-cd molecularGSM
+pixi global install \
+    --git https://github.com/ZimmermanGroup/molecularGSM.git
+```
+
+This builds GSM with MOPAC support (default) and makes `gsm` available in your PATH.
+
+#### Building with Different Backends
+
+To build with a different energy calculator backend, set the appropriate environment variable:
+
+| Backend | Command |
+|---------|---------|
+| Q-Chem | `GSM_ENABLE_QCHEM=1 pixi global install --git ...` |
+| Q-Chem SF | `GSM_ENABLE_QCHEM_SF=1 pixi global install --git ...` |
+| ORCA | `GSM_ENABLE_ORCA=1 pixi global install --git ...` |
+| Gaussian | `GSM_ENABLE_GAUSSIAN=1 pixi global install --git ...` |
+| Molpro | `GSM_ENABLE_MOLPRO=1 pixi global install --git ...` |
+| ASE | `GSM_ENABLE_ASE=1 pixi global install --git ...` |
+| Turbomole | `GSM_ENABLE_TURBOMOLE=1 pixi global install --git ...` |
+
+For example, to install with Q-Chem:
+```bash
+GSM_ENABLE_QCHEM=1 pixi global install \
+    --git https://github.com/ZimmermanGroup/molecularGSM.git
 ```
-3. Build and install GSM:
+
+#### Development Setup
+
+For development or to install from a local clone:
+
 ```bash
+git clone https://github.com/ZimmermanGroup/molecularGSM.git
+cd molecularGSM
 pixi install
 ```
 
-This will build GSM with MOPAC support and make the `gsm` executable available in the pixi environment. To run GSM:
+This makes the `gsm` executable available in the pixi environment:
 ```bash
 pixi run gsm <input_number>
+pixi run test  # run included test
 ```
 
-To run the included test:
+You can also install globally from the local path:
 ```bash
-pixi run test
+pixi global install --path .
 ```
 
 ### Using CMake (Manual Build)

pixi.lock

@@ -27,15 +27,15 @@ libstdcxx-ng = "*"
 mkl = "*"
 mkl-include = "*"
 
+[package.target.linux-64.run-dependencies]
+mkl = "*"
+
 [package.target.osx-arm64.host-dependencies]
 openblas = "*"
 
+[package.target.osx-arm64.run-dependencies]
+libopenblas = "*"
+
 [dependencies]
 mopac = "*"
 gsm = {path = "."}
-
-[target.linux-64.dependencies]
-mkl = "*"
-
-[target.osx-arm64.dependencies]
-libopenblas = "*"