Docs: Add instructions on using conda as build env

cmake/FindIntelMKL.cmake

@@ -6,7 +6,7 @@
 #  MKL_FOUND        - True if mkl found.
 #
 
-find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS ${MKLROOT}/include)
+find_path(MKL_INCLUDE_DIR mkl_service.h HINTS ${MKLROOT}/include)
 
 find_library(MKL_INTEL NAMES mkl_intel_lp64 HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
 find_library(MKL_INTEL_THREAD NAMES mkl_intel_thread HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)

docs/advanced/install.md

@@ -55,7 +55,7 @@ The new EXX implementation depends on two external libraries:
 
 These two libraries are added as submodules in the [deps](https://github.com/deepmodeling/abacus-develop/tree/develop/deps) folder. Set `-DENABLE_LIBRI=ON` to build with these two libraries.
 
-If you prefer using manually downloaded libraries, provide `-DLIBRI_DIR=${path to your LibRI folder} -DLIBCOMM_DIR=${path to your LibComm folder}`. 
+If you prefer using manually downloaded libraries, provide `-DLIBRI_DIR=${path to your LibRI folder} -DLIBCOMM_DIR=${path to your LibComm folder}`.
 
 ## Build Unit Tests
 
@@ -85,7 +85,7 @@ cmake -B build -DUSE_CUDA=1 -DCMAKE_CUDA_COMPILER=${path to cuda toolkit}/bin/nv
 
 > Note: This flag is **enabled by default**. It will get better performance than the standard implementation on `gcc` and `clang`. But it **will be disabled** when using `Intel Compiler` since the math functions will get wrong results and the performance is also unexpectly poor.
 
-To build math functions from source code, instead of using c++ standard implementation, define `USE_ABACUS_LIBM` flag. 
+To build math functions from source code, instead of using c++ standard implementation, define `USE_ABACUS_LIBM` flag.
 
 Currently supported math functions:
  `sin`, `cos`, `sincos`, `exp`, `cexp`
@@ -136,7 +136,7 @@ CEREAL_DIR    = /usr/local/include/cereal
 
 ##-------------------  FOR GNU COMPILER  ------------------------------
 ## FFTW_DIR          should contain lib/libfftw3.a.
-## OPENBLAS_LIB_DIR  should contain libopenblas.a. 
+## OPENBLAS_LIB_DIR  should contain libopenblas.a.
 ## SCALAPACK_LIB_DIR should contain libscalapack.a
 ## All three above will only be used when CXX=mpicxx or g++
 ## ELPA_DIR          should contain an include folder and lib/libelpa.a
@@ -270,8 +270,8 @@ directly.
 
 > `deepmd_c`/`deepmd_cc` and `tensorflow_cc` libraries would be called according to `DeePMD_DIR` and `TensorFlow_DIR`, which is showed in detail in [this page](https://github.com/deepmodeling/deepmd-kit/blob/master/doc/inference/cxx.md).
 
-### Add LibRI and LibComm Support
-To use new EXX, you need two libraries: [LibRI](https://github.com/abacusmodeling/LibRI) and [LibComm](https://github.com/abacusmodeling/LibComm) and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use 
+### Add LibRI Support
+To use new EXX, you need two libraries: [LibRI](https://github.com/abacusmodeling/LibRI) and [LibComm](https://github.com/abacusmodeling/LibComm) and need to define `LIBRI_DIR` and `LIBCOMM_DIR` in the file `Makefile.vars` or use
 ```makefile
 make LIBRI_DIR=/public/software/LibRI LIBCOMM_DIR=/public/software/LibComm
 ```

docs/quick_start/easy_install.md

@@ -41,10 +41,10 @@ Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/
 
 ## Install requirements by toolchain
 
-We offer a set of [toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) 
+We offer a set of [toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain)
 scripts to compile and install all the requirements
-automatically and suitable for machine characteristic in an online or offline way. 
-The toolchain can be downloaded with ABACUS repo, which is easily used and can 
+automatically and suitable for machine characteristic in an online or offline way.
+The toolchain can be downloaded with ABACUS repo, which is easily used and can
 have a convenient installation under HPC environment in both `GNU` or `Intel-oneAPI` toolchain.
 Sometimes, ABACUS by toolchain installation may have highly efficient performance.
 A Tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477)
@@ -197,7 +197,7 @@ We also support [Gitpod](https://www.gitpod.io/): [Open in Gitpod](https://gitpo
 
 ## Install by conda
 
-Conda is a package management system with a separated environment, not requiring system privileges. A pre-built ABACUS binary with all requirements is available at [conda-forge](https://anaconda.org/conda-forge/abacus). Conda will install the GPU-accelerated version of ABACUS if a valid GPU driver is present.
+Conda is a package management system with a separated environment, not requiring system privileges. A pre-built ABACUS binary with all requirements is available at [conda-forge](https://anaconda.org/conda-forge/abacus). It supports advanced features including Libxc, LibRI, and DeePKS. Conda will install the GPU-supported version of ABACUS if a valid GPU driver is present. Please refer to [the advanced installation guide](../advanced/install.md) for more details.
 
 ```bash
 # Install
@@ -212,6 +212,31 @@ OMP_NUM_THREADS=1 mpirun -n 4 abacus
 conda update -n abacus_env abacus -c conda-forge
 ```
 
-For more details on building a conda package of ABACUS, please refer to the [conda recipe file](https://github.com/deepmodeling/abacus-develop/blob/develop/conda/meta.yaml).
+> If OpenBLAS gives warning about OpenMP threads, please install conda package `openblas=*=openmp*` or `blas=*=mkl`. See [switching BLAS implementation in conda](https://conda-forge.org/docs/maintainer/knowledge_base.html#switching-blas-implementation).
+
+> ABACUS supports `OpenMPI` and `MPICH` variant. Install `mpich` or `openmpi` package to switch MPI library if required.
+
+For more details on building a conda package of ABACUS locally, please refer to the [conda recipe file](https://github.com/deepmodeling/abacus-develop/blob/develop/conda/meta.yaml).
 
 > Note: The [deepmodeling conda channel](https://anaconda.org/deepmodeling/abacus) offers historical versions of ABACUS.
+
+### Developing with conda
+
+It is possible to build ABACUS from source based on the conda environment.
+
+```bash
+conda create -n abacus_env abacus -c conda-forge
+conda activate abacus_env
+export CMAKE_PREFIX_PATH=$CONDA_PREFIX:$CMAKE_PREFIX_PATH
+
+# By default OpenBLAS is used; run `conda install "blas=*=mkl" mkl_fft -c conda-forge` to switch implementation.
+export MKLROOT=$CONDA_PREFIX # If Intel MKL is required.
+
+export CMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`:$CMAKE_PREFIX_PATH # If DEEPKS support is required;
+# usually expands to `$CONDA_PREFIX/lib/python3.1/site-packages/torch/share/cmake`
+```
+
+And, follow the instructions in [Build and Install](#build-and-install) part above withou manually setting paths to dependencies.
+See [the advanced installation guide](../advanced/install.md) for more features.
+Make sure the environment variables are set before running `cmake`.
+Possible command: `cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON`.