further renaming from sparc-dft-api --> SPARC-X-API

.conda/meta.yaml

@@ -12,7 +12,7 @@ source:
 
 build:
   noarch: python
-  # Install sparc-dft-api and include the psp files
+  # Install and include the psp files
   script: "{{ PYTHON }} -m pip install . --no-deps -vv && cd .. && {{ PYTHON }} -m sparc.download_data"
   entry_points:
     - "sparc-ase = sparc.cli:main"

.github/ISSUE_TEMPLATE/bug_report.md

@@ -13,7 +13,7 @@ A concise description of the problem.
 **To Reproduce**
 Provide a minimal list of settings / codes to help us debug, such as
 - Python version
-- Version (git commit hash) of `sparc-dft-api`
+- Version (git commit hash) of `SPARC-X-API`
 - `SPARC` C-code version (see the SPARC .out file header)
 - Your platform and architecture
 

README.md

@@ -281,7 +281,7 @@ short [MD trajectory](tests/outputs/NH3_sort_lbfgs_opt.sparc).
 
 <img width="1200" alt="image" src="https://github.com/alchem0x2A/SPARC-X-API/assets/6829706/e72329ff-7194-4819-94f8-486ef2218844">
 
-### 5. Units used in `SPARC-X-API`
+### 5. Parameters and units used in `SPARC-X-API`
 
 In the SPARC DFT code, all input parameters conventionally employ atomic units, such as Hartree and Bohr. Conversely, ASE objects (like `Atoms.positions`, `Atoms.cell`, `Atoms.get_potential_energy()`) utilize eV/Angstrom units.
 

doc/contribution_guideline.md

@@ -1,5 +1,5 @@
 ## Submitting issues and pull requests
-We welcome users of SPARC and its python-API to submit issues and pull requests via github.
+We welcome users of SPARC-X and SPARC-X-API to submit issues and pull requests via github.
 When reporting a bug, please make sure to include the following information:
 
 - `SPARC` version (if available. Should look like "Month Day, Year" in the `.out` file)
@@ -18,7 +18,7 @@ a copy of the latest pseudopotential files.
 
 ```python
 git clone https://github.com/SPARC-X/SPARC-X-API.git
-pip install -e "sparc-dft-api[test]"
+pip install -e "sparc-x-api[test]"
 python -m sparc.download_data
 ```
 
@@ -43,7 +43,7 @@ python -m pytest -svv tests/test_all_dft.py
 ### Adding examples
 
 All examples are listed in `examples/` directory. Please add examples that are important
-for demonstrating the functionalities of `sparc-dft-api` while the calculations can be
+for demonstrating the functionalities of `SPARC-X-API` while the calculations can be
 finished using moderate computating power (e.g. a few minutes with 4 CPU cores).
 
 The examples can have the name in the format `ex[Number]-[purpose].py`.

doc/troubleshooting.md

@@ -1,5 +1,5 @@
 ### Known issues
-*This is a list of known bugs with the current sparc-dft-api, remove them when PRs are contributed*
+*This is a list of known bugs with the current SPARC-X-API, remove them when PRs are contributed*
 - [ ] `sparc-ase` command currently does not support multi-image yet
 - [ ] `SPARC` calculator may occasionally require more DFT steps than needed during optimization
-- [ ] Raw result parsing from SPARC files may need to be re-factored in a generator form
+- [ ] Raw result parsing from SPARC files may need to be re-factored in a generator form

examples/ex0-eos.py

@@ -1,4 +1,4 @@
-"""A simple example using sparc-dft-api to calculate the equation of state of bulk Al.
+"""A simple example using SPARC-X-API to calculate the equation of state of bulk Al.
 
 Example taken from GPAW's tutorial:
 https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/structureoptimization/lattice_constants/lattice_constants.html

sparc/calculator.py

@@ -590,7 +590,7 @@ def print_sysinfo(self, command=None):
             command = self.command
         msg = (
             "\n" + "*" * 80 + "\n"
-            f"SPARC program started by sparc-python-api at {now}\n"
+            f"SPARC program started by SPARC-X-API at {now}\n"
             f"command: {command}\n"
         )
         if self.log is None:

sparc/download_data.py

@@ -1,4 +1,4 @@
-"""Download the pseudopotential and other related files after sparc-python-api is installed
+"""Download the pseudopotential and other related files after sparc-x-api is installed
 
 Run:
 

sparc/io.py

@@ -151,7 +151,7 @@ def __find_psp_dir(self, psp_dir=None):
             else:
                 warn(
                     (
-                        "PSP directory bundled with sparc-dft-api is broken! "
+                        "PSP directory bundled with SPARC-X-API is broken! "
                         "Please use `sparc.download_data` to re-download them!"
                     )
                 )

sparc/psp/README.md

@@ -1,4 +1,4 @@
-This is the folder for storing the pseudo potential files with sparc-dft-api. 
+This is the folder for storing the pseudo potential files with SPARC-X-API. 
 During installation, this folder will be intentially kept empty. 
 
 User `python -m sparc.download_data` to download the default pseudo potential files after installation.

sparc/quicktest.py

@@ -140,7 +140,7 @@ def main():
         cprint(
             "\nSome of the tests failed! Please refer to the following resources: \n"
             "1. SPARC's documentation: https://github.com/SPARC-X/SPARC/blob/master/doc/Manual.pdf \n"
-            "2. Python API documentation: https://github.com/SPARC-X/sparc-dft-api/wiki\n",
+            "2. Python API documentation: https://github.com/alchem0x2A/SPARC-X-API/blob/master/README.md\n",
             color="FAIL",
         )
 

sparc/sparc_parsers/aimd.py

@@ -168,4 +168,4 @@ def _write_aimd(
     fileobj,
     data_dict,
 ):
-    raise NotImplementedError("Writing aimd file from python-api " "not supported!")
+    raise NotImplementedError("Writing aimd file from SPARC-X-API " "not supported!")

sparc/sparc_parsers/geopt.py

@@ -134,4 +134,4 @@ def _write_geopt(
     fileobj,
     data_dict,
 ):
-    raise NotImplementedError("Writing geopt file from python-api not supported!")
+    raise NotImplementedError("Writing geopt file from SPARC-X-API not supported!")

sparc/sparc_parsers/out.py

@@ -246,4 +246,4 @@ def _write_out(
     fileobj,
     data_dict,
 ):
-    raise NotImplementedError("Writing output file from python-api not supported!")
+    raise NotImplementedError("Writing output file from SPARC-X-API not supported!")

sparc/sparc_parsers/static.py

@@ -190,4 +190,4 @@ def _write_static(
     fileobj,
     data_dict,
 ):
-    raise NotImplementedError("Writing static file from python-api not supported!")
+    raise NotImplementedError("Writing static file from SPARC-X-API not supported!")

sparc/utils.py

@@ -11,7 +11,7 @@ def deprecated(message):
     def decorator(func):
         def new_func(*args, **kwargs):
             warn(
-                "Function {} is deprecated sparc-dft-api >= v0.2! {}".format(
+                "Function {} is deprecated! {}".format(
                     func.__name__, message
                 ),
                 category=DeprecationWarning,